3,3-dimethylbutyl 7-hexyltridecanoate;2,2-dimethyldecane;9,9-dimethyldecyl hexanoate;2,2-dimethyldodecane;11,11-dimethyldodecan-1-ol;11,11-dimethyldodecyl octanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;7,7-dimethyloctyl octanoate;4,4-dimethylpentyl (9Z,12Z)-octadeca-9,12-dienoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethyltetradecane;2,2-dimethyltridecane;2,2-dimethylundecane

C236H480O11 — CID 158839805

IUPAC3,3-dimethylbutyl 7-hexyltridecanoate;2,2-dimethyldecane;9,9-dimethyldecyl hexanoate;2,2-dimethyldodecane;11,11-dimethyldodecan-1-ol;11,11-dimethyldodecyl octanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;7,7-dimethyloctyl octanoate;4,4-dimethylpentyl (9Z,12Z)-octadeca-9,12-dienoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethyltetradecane;2,2-dimethyltridecane;2,2-dimethylundecane
SMILESCC(C)(C)CCCCCCCCCCO.CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCC(C)(C)C.CCCCC/C=C\C/C=C\CCCCCCCCC(C)(C)C.CCCCCC(=O)OCCCCCCCCC(C)(C)C.CCCCCCC(CCCCCC)CCCCCC(=O)OCCC(C)(C)C.CCCCCCCC(=O)OCCCCCCC(C)(C)C.CCCCCCCC(=O)OCCCCCCCCCCC(C)(C)C.CCCCCCCCC(C)(C)C.CCCCCCCCC(CCCCCCCC)CC(C)(C)C.CCCCCCCCCC(C)(C)C.CCCCCCCCCCC(C)(C)C.CCCCCCCCCCCC(C)(C)C.CCCCCCCCCCCCC(C)(C)C
InChIInChI=1S/C25H50O2.C25H46O2.C22H44O2.C22H46.C22H42.2C18H36O2.C16H34.C15H32.C14H30O.C14H30.C13H28.C12H26/c1-6-8-10-13-17-23(18-14-11-9-7-2)19-15-12-16-20-24(26)27-22-21-25(3,4)5;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(26)27-23-20-22-25(2,3)4;1-5-6-7-12-15-18-21(23)24-20-17-14-11-9-8-10-13-16-19-22(2,3)4;1-6-8-10-12-14-16-18-21(20-22(3,4)5)19-17-15-13-11-9-7-2;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-5-6-11-14-17(19)20-16-13-10-8-7-9-12-15-18(2,3)4;1-5-6-7-8-11-14-17(19)20-16-13-10-9-12-15-18(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15(2,3)4;1-14(2,3)12-10-8-6-4-5-7-9-11-13-15;1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-5-6-7-8-9-10-11-12-13(2,3)4;1-5-6-7-8-9-10-11-12(2,3)4/h23H,6-22H2,1-5H3;9-10,12-13H,5-8,11,14-23H2,1-4H3;5-20H2,1-4H3;21H,6-20H2,1-5H3;9-10,12-13H,5-8,11,14-21H2,1-4H3;2*5-16H2,1-4H3;5-15H2,1-4H3;5-14H2,1-4H3;15H,4-13H2,1-3H3;5-13H2,1-4H3;5-12H2,1-4H3;5-11H2,1-4H3/b;10-9-,13-12-;;;10-9-,13-12-;;;;;;;;
InChIKeyIYCAMQDEJWHHBQ-ZERURQOHSA-N
MW3494.42 g/mol
LogP84.99
Rot. Bonds153

About 3,3-dimethylbutyl 7-hexyltridecanoate;2,2-dimethyldecane;9,9-dimethyldecyl hexanoate;2,2-dimethyldodecane;11,11-dimethyldodecan-1-ol;11,11-dimethyldodecyl octanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;7,7-dimethyloctyl octanoate;4,4-dimethylpentyl (9Z,12Z)-octadeca-9,12-dienoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethyltetradecane;2,2-dimethyltridecane;2,2-dimethylundecane

3,3-dimethylbutyl 7-hexyltridecanoate;2,2-dimethyldecane;9,9-dimethyldecyl hexanoate;2,2-dimethyldodecane;11,11-dimethyldodecan-1-ol;11,11-dimethyldodecyl octanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;7,7-dimethyloctyl octanoate;4,4-dimethylpentyl (9Z,12Z)-octadeca-9,12-dienoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethyltetradecane;2,2-dimethyltridecane;2,2-dimethylundecane (PubChem CID 158839805) has the molecular formula C236H480O11 and a molecular weight of 3494.42 g/mol. Its IUPAC name is 3,3-dimethylbutyl 7-hexyltridecanoate;2,2-dimethyldecane;9,9-dimethyldecyl hexanoate;2,2-dimethyldodecane;11,11-dimethyldodecan-1-ol;11,11-dimethyldodecyl octanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;7,7-dimethyloctyl octanoate;4,4-dimethylpentyl (9Z,12Z)-octadeca-9,12-dienoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethyltetradecane;2,2-dimethyltridecane;2,2-dimethylundecane.

Molecular Properties

Compound Name3,3-dimethylbutyl 7-hexyltridecanoate;2,2-dimethyldecane;9,9-dimethyldecyl hexanoate;2,2-dimethyldodecane;11,11-dimethyldodecan-1-ol;11,11-dimethyldodecyl octanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;7,7-dimethyloctyl octanoate;4,4-dimethylpentyl (9Z,12Z)-octadeca-9,12-dienoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethyltetradecane;2,2-dimethyltridecane;2,2-dimethylundecane
PubChem CID158839805
Molecular FormulaC236H480O11
Molecular Weight3494.42 g/mol
Exact Mass3491.70
IUPAC Name3,3-dimethylbutyl 7-hexyltridecanoate;2,2-dimethyldecane;9,9-dimethyldecyl hexanoate;2,2-dimethyldodecane;11,11-dimethyldodecan-1-ol;11,11-dimethyldodecyl octanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;7,7-dimethyloctyl octanoate;4,4-dimethylpentyl (9Z,12Z)-octadeca-9,12-dienoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethyltetradecane;2,2-dimethyltridecane;2,2-dimethylundecane
SMILESCC(C)(C)CCCCCCCCCCO.CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCC(C)(C)C.CCCCC/C=C\C/C=C\CCCCCCCCC(C)(C)C.CCCCCC(=O)OCCCCCCCCC(C)(C)C.CCCCCCC(CCCCCC)CCCCCC(=O)OCCC(C)(C)C.CCCCCCCC(=O)OCCCCCCC(C)(C)C.CCCCCCCC(=O)OCCCCCCCCCCC(C)(C)C.CCCCCCCCC(C)(C)C.CCCCCCCCC(CCCCCCCC)CC(C)(C)C.CCCCCCCCCC(C)(C)C.CCCCCCCCCCC(C)(C)C.CCCCCCCCCCCC(C)(C)C.CCCCCCCCCCCCC(C)(C)C
InChIInChI=1S/C25H50O2.C25H46O2.C22H44O2.C22H46.C22H42.2C18H36O2.C16H34.C15H32.C14H30O.C14H30.C13H28.C12H26/c1-6-8-10-13-17-23(18-14-11-9-7-2)19-15-12-16-20-24(26)27-22-21-25(3,4)5;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(26)27-23-20-22-25(2,3)4;1-5-6-7-12-15-18-21(23)24-20-17-14-11-9-8-10-13-16-19-22(2,3)4;1-6-8-10-12-14-16-18-21(20-22(3,4)5)19-17-15-13-11-9-7-2;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-5-6-11-14-17(19)20-16-13-10-8-7-9-12-15-18(2,3)4;1-5-6-7-8-11-14-17(19)20-16-13-10-9-12-15-18(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15(2,3)4;1-14(2,3)12-10-8-6-4-5-7-9-11-13-15;1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-5-6-7-8-9-10-11-12-13(2,3)4;1-5-6-7-8-9-10-11-12(2,3)4/h23H,6-22H2,1-5H3;9-10,12-13H,5-8,11,14-23H2,1-4H3;5-20H2,1-4H3;21H,6-20H2,1-5H3;9-10,12-13H,5-8,11,14-21H2,1-4H3;2*5-16H2,1-4H3;5-15H2,1-4H3;5-14H2,1-4H3;15H,4-13H2,1-3H3;5-13H2,1-4H3;5-12H2,1-4H3;5-11H2,1-4H3/b;10-9-,13-12-;;;10-9-,13-12-;;;;;;;;
InChIKeyIYCAMQDEJWHHBQ-ZERURQOHSA-N
XLogP84.99
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds153
Heavy Atoms247
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003494.42
LogP ≤ 584.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3,3-dimethylbutyl 7-hexyltridecanoate;2,2-dimethyldecane;9,9-dimethyldecyl hexanoate;2,2-dimethyldodecane;11,11-dimethyldodecan-1-ol;11,11-dimethyldodecyl octanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;7,7-dimethyloctyl octanoate;4,4-dimethylpentyl (9Z,12Z)-octadeca-9,12-dienoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethyltetradecane;2,2-dimethyltridecane;2,2-dimethylundecane with MolForge

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Related Compounds

3,3-dimethylbutyl 7-hexyltridecanoate;2,2-dimethyldecane;9,9-dimethyldecyl hexanoate;2,2-dimethyldodecane;11,11-dimethyldodecyl octanoate;8,8-dimethylnonyl octanoate;4,4-dimethylpentyl (9Z,12Z)-octadeca-9,12-dienoate;4,4-dimethylpentyl octanoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethyltetradecane;bis(2,2-dimethyltridecane);2,2-dimethylundecane
CID 159390414
6,6-dimethyl-1,1-dioctoxyheptane;2,2-dimethylheptane;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;(6Z,9Z)-18,18-dimethylnonadeca-6,9-diene;2,2-dimethylnonane;[9,9-dimethyl-2-(octanoyloxymethyl)decyl] octanoate;[5,5-dimethyl-2-(octanoyloxymethyl)hexyl] octanoate;[8,8-dimethyl-2-(octanoyloxymethyl)nonyl] octanoate;[7,7-dimethyl-2-(octanoyloxymethyl)octyl] octanoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethylundecane
CID 160835487
15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097713
14-hydroxytetradecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 170564253
29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098254
9,9-dimethyldecyl decanoate;6,6-dimethylheptyl 4,4-dioctoxybutanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene
CID 158773446
2,2-dimethylheptane;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;(6Z,9Z)-18,18-dimethylnonadeca-6,9-diene;2,2-dimethylnonane;[9,9-dimethyl-2-(octanoyloxymethyl)decyl] octanoate;[5,5-dimethyl-2-(octanoyloxymethyl)hexyl] octanoate;[8,8-dimethyl-2-(octanoyloxymethyl)nonyl] octanoate;[7,7-dimethyl-2-(octanoyloxymethyl)octyl] octanoate;2,2-dimethyl-10-pentylpentadecane;8-(4,4-dimethylpentyl)pentadecane;9-(2,2-dimethylpropyl)heptadecane;9-(2,2-dimethylpropylidene)heptadecane;8-(2,2-dimethylpropyl)pentadecane;2,2-dimethylundecane;8-hexyl-2,2-dimethyltetradecane
CID 159235328
13-hydroxytridecyl tetracos-15-enoate
CID 166098217
29-hydroxynonacosyl (Z)-octadec-9-enoate
CID 166098493
25-hydroxypentacosyl icos-13-enoate
CID 166097569
19-hydroxynonadecyl icos-13-enoate
CID 166097726
27-hydroxyheptacosyl icos-11-enoate
CID 170564361

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 7-hexyltridecanoate;2,2-dimethyldecane;9,9-dimethyldecyl hexanoate;2,2-dimethyldodecane;11,11-dimethyldodecan-1-ol;11,11-dimethyldodecyl octanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;7,7-dimethyloctyl octanoate;4,4-dimethylpentyl (9Z,12Z)-octadeca-9,12-dienoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethyltetradecane;2,2-dimethyltridecane;2,2-dimethylundecane?
The IUPAC name of 3,3-dimethylbutyl 7-hexyltridecanoate;2,2-dimethyldecane;9,9-dimethyldecyl hexanoate;2,2-dimethyldodecane;11,11-dimethyldodecan-1-ol;11,11-dimethyldodecyl octanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;7,7-dimethyloctyl octanoate;4,4-dimethylpentyl (9Z,12Z)-octadeca-9,12-dienoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethyltetradecane;2,2-dimethyltridecane;2,2-dimethylundecane (CID 158839805) is 3,3-dimethylbutyl 7-hexyltridecanoate;2,2-dimethyldecane;9,9-dimethyldecyl hexanoate;2,2-dimethyldodecane;11,11-dimethyldodecan-1-ol;11,11-dimethyldodecyl octanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;7,7-dimethyloctyl octanoate;4,4-dimethylpentyl (9Z,12Z)-octadeca-9,12-dienoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethyltetradecane;2,2-dimethyltridecane;2,2-dimethylundecane.
What is the SMILES notation for 3,3-dimethylbutyl 7-hexyltridecanoate;2,2-dimethyldecane;9,9-dimethyldecyl hexanoate;2,2-dimethyldodecane;11,11-dimethyldodecan-1-ol;11,11-dimethyldodecyl octanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;7,7-dimethyloctyl octanoate;4,4-dimethylpentyl (9Z,12Z)-octadeca-9,12-dienoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethyltetradecane;2,2-dimethyltridecane;2,2-dimethylundecane?
The canonical SMILES for 3,3-dimethylbutyl 7-hexyltridecanoate;2,2-dimethyldecane;9,9-dimethyldecyl hexanoate;2,2-dimethyldodecane;11,11-dimethyldodecan-1-ol;11,11-dimethyldodecyl octanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;7,7-dimethyloctyl octanoate;4,4-dimethylpentyl (9Z,12Z)-octadeca-9,12-dienoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethyltetradecane;2,2-dimethyltridecane;2,2-dimethylundecane is CC(C)(C)CCCCCCCCCCO.CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCC(C)(C)C.CCCCC/C=C\C/C=C\CCCCCCCCC(C)(C)C.CCCCCC(=O)OCCCCCCCCC(C)(C)C.CCCCCCC(CCCCCC)CCCCCC(=O)OCCC(C)(C)C.CCCCCCCC(=O)OCCCCCCC(C)(C)C.CCCCCCCC(=O)OCCCCCCCCCCC(C)(C)C.CCCCCCCCC(C)(C)C.CCCCCCCCC(CCCCCCCC)CC(C)(C)C.CCCCCCCCCC(C)(C)C.CCCCCCCCCCC(C)(C)C.CCCCCCCCCCCC(C)(C)C.CCCCCCCCCCCCC(C)(C)C.
What is the InChIKey of 3,3-dimethylbutyl 7-hexyltridecanoate;2,2-dimethyldecane;9,9-dimethyldecyl hexanoate;2,2-dimethyldodecane;11,11-dimethyldodecan-1-ol;11,11-dimethyldodecyl octanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;7,7-dimethyloctyl octanoate;4,4-dimethylpentyl (9Z,12Z)-octadeca-9,12-dienoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethyltetradecane;2,2-dimethyltridecane;2,2-dimethylundecane?
The InChIKey is IYCAMQDEJWHHBQ-ZERURQOHSA-N. The full InChI is InChI=1S/C25H50O2.C25H46O2.C22H44O2.C22H46.C22H42.2C18H36O2.C16H34.C15H32.C14H30O.C14H30.C13H28.C12H26/c1-6-8-10-13-17-23(18-14-11-9-7-2)19-15-12-16-20-24(26)27-22-21-25(3,4)5;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(26)27-23-20-22-25(2,3)4;1-5-6-7-12-15-18-21(23)24-20-17-14-11-9-8-10-13-16-19-22(2,3)4;1-6-8-10-12-14-16-18-21(20-22(3,4)5)19-17-15-13-11-9-7-2;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-5-6-11-14-17(19)20-16-13-10-8-7-9-12-15-18(2,3)4;1-5-6-7-8-11-14-17(19)20-16-13-10-9-12-15-18(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15(2,3)4;1-14(2,3)12-10-8-6-4-5-7-9-11-13-15;1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-5-6-7-8-9-10-11-12-13(2,3)4;1-5-6-7-8-9-10-11-12(2,3)4/h23H,6-22H2,1-5H3;9-10,12-13H,5-8,11,14-23H2,1-4H3;5-20H2,1-4H3;21H,6-20H2,1-5H3;9-10,12-13H,5-8,11,14-21H2,1-4H3;2*5-16H2,1-4H3;5-15H2,1-4H3;5-14H2,1-4H3;15H,4-13H2,1-3H3;5-13H2,1-4H3;5-12H2,1-4H3;5-11H2,1-4H3/b;10-9-,13-12-;;;10-9-,13-12-;;;;;;;;.
What are the key properties of 3,3-dimethylbutyl 7-hexyltridecanoate;2,2-dimethyldecane;9,9-dimethyldecyl hexanoate;2,2-dimethyldodecane;11,11-dimethyldodecan-1-ol;11,11-dimethyldodecyl octanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;7,7-dimethyloctyl octanoate;4,4-dimethylpentyl (9Z,12Z)-octadeca-9,12-dienoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethyltetradecane;2,2-dimethyltridecane;2,2-dimethylundecane?
3,3-dimethylbutyl 7-hexyltridecanoate;2,2-dimethyldecane;9,9-dimethyldecyl hexanoate;2,2-dimethyldodecane;11,11-dimethyldodecan-1-ol;11,11-dimethyldodecyl octanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;7,7-dimethyloctyl octanoate;4,4-dimethylpentyl (9Z,12Z)-octadeca-9,12-dienoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethyltetradecane;2,2-dimethyltridecane;2,2-dimethylundecane has a molecular weight of 3494.42 g/mol, XLogP of 84.99, 153 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 7-hexyltridecanoate;2,2-dimethyldecane;9,9-dimethyldecyl hexanoate;2,2-dimethyldodecane;11,11-dimethyldodecan-1-ol;11,11-dimethyldodecyl octanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;7,7-dimethyloctyl octanoate;4,4-dimethylpentyl (9Z,12Z)-octadeca-9,12-dienoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethyltetradecane;2,2-dimethyltridecane;2,2-dimethylundecane is sourced from PubChem (CID 158839805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).