12-ethyl-1-[2-(3,4,9,9-tetramethyl-8-methylidenedecoxy)butoxy]pentadecane

C36H72O2 — CID 126677561

IUPAC12-ethyl-1-[2-(3,4,9,9-tetramethyl-8-methylidenedecoxy)butoxy]pentadecane
SMILESC=C(CCCC(C)C(C)CCOC(CC)COCCCCCCCCCCCC(CC)CCC)C(C)(C)C
InChIInChI=1S/C36H72O2/c1-10-23-34(11-2)26-20-18-16-14-13-15-17-19-21-28-37-30-35(12-3)38-29-27-32(5)31(4)24-22-25-33(6)36(7,8)9/h31-32,34-35H,6,10-30H2,1-5,7-9H3
InChIKeyVNDAEYGDVSOOMQ-UHFFFAOYSA-N
MW536.97 g/mol
LogP11.96
Rot. Bonds27

About 12-ethyl-1-[2-(3,4,9,9-tetramethyl-8-methylidenedecoxy)butoxy]pentadecane

12-ethyl-1-[2-(3,4,9,9-tetramethyl-8-methylidenedecoxy)butoxy]pentadecane (PubChem CID 126677561) has the molecular formula C36H72O2 and a molecular weight of 536.97 g/mol. Its IUPAC name is 12-ethyl-1-[2-(3,4,9,9-tetramethyl-8-methylidenedecoxy)butoxy]pentadecane.

Molecular Properties

Compound Name12-ethyl-1-[2-(3,4,9,9-tetramethyl-8-methylidenedecoxy)butoxy]pentadecane
PubChem CID126677561
Molecular FormulaC36H72O2
Molecular Weight536.97 g/mol
Exact Mass536.55
IUPAC Name12-ethyl-1-[2-(3,4,9,9-tetramethyl-8-methylidenedecoxy)butoxy]pentadecane
SMILESC=C(CCCC(C)C(C)CCOC(CC)COCCCCCCCCCCCC(CC)CCC)C(C)(C)C
InChIInChI=1S/C36H72O2/c1-10-23-34(11-2)26-20-18-16-14-13-15-17-19-21-28-37-30-35(12-3)38-29-27-32(5)31(4)24-22-25-33(6)36(7,8)9/h31-32,34-35H,6,10-30H2,1-5,7-9H3
InChIKeyVNDAEYGDVSOOMQ-UHFFFAOYSA-N
XLogP11.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.97
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 162730770
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CID 22808191
2-(6,6,7,7-Tetramethyl-2-methylidenedecyl)oxolane
CID 57068122
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CID 88547736
trans-(2S,38S)-2,38-diethyl-19-methyl-7,11,15,22,26,30,34,43,47,51,55,58,62,66,70-pentadecamethylidene-1,4,37,40-tetraoxacyclodoheptacontane
CID 89275822
(2,2,6,6-Tetramethyl-5-methylideneoctan-3-yl)oxymethylcyclohexane
CID 118100488
16-Methoxy-20,20-dimethyl-2-methylidenebicyclo[11.4.3]icosane
CID 118978024
1-Butan-2-yloxy-8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecane
CID 131974236
8-(3,7-Dimethyloct-6-enoxy)-3,7,7,8-tetramethyl-1-propan-2-yloxynonane
CID 131974238
8-(3,7-Dimethyloct-6-enoxy)-3,7,7-trimethyl-1-propan-2-yloxydecane
CID 131974251
1-(2,4,4,6-Tetramethylhept-6-enoxy)hexan-2-ol
CID 139606108
ethanol;(1S)-1-ethyl-2-[(2R,3R)-3-methoxy-4-methyl-2-propan-2-yloxyhexyl]-1-methyl-5-methylidenecyclopentane;2-methylpropane;propane
CID 141892468

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-1-[2-(3,4,9,9-tetramethyl-8-methylidenedecoxy)butoxy]pentadecane?
The IUPAC name of 12-ethyl-1-[2-(3,4,9,9-tetramethyl-8-methylidenedecoxy)butoxy]pentadecane (CID 126677561) is 12-ethyl-1-[2-(3,4,9,9-tetramethyl-8-methylidenedecoxy)butoxy]pentadecane.
What is the SMILES notation for 12-ethyl-1-[2-(3,4,9,9-tetramethyl-8-methylidenedecoxy)butoxy]pentadecane?
The canonical SMILES for 12-ethyl-1-[2-(3,4,9,9-tetramethyl-8-methylidenedecoxy)butoxy]pentadecane is C=C(CCCC(C)C(C)CCOC(CC)COCCCCCCCCCCCC(CC)CCC)C(C)(C)C.
What is the InChIKey of 12-ethyl-1-[2-(3,4,9,9-tetramethyl-8-methylidenedecoxy)butoxy]pentadecane?
The InChIKey is VNDAEYGDVSOOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72O2/c1-10-23-34(11-2)26-20-18-16-14-13-15-17-19-21-28-37-30-35(12-3)38-29-27-32(5)31(4)24-22-25-33(6)36(7,8)9/h31-32,34-35H,6,10-30H2,1-5,7-9H3.
What are the key properties of 12-ethyl-1-[2-(3,4,9,9-tetramethyl-8-methylidenedecoxy)butoxy]pentadecane?
12-ethyl-1-[2-(3,4,9,9-tetramethyl-8-methylidenedecoxy)butoxy]pentadecane has a molecular weight of 536.97 g/mol, XLogP of 11.96, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-1-[2-(3,4,9,9-tetramethyl-8-methylidenedecoxy)butoxy]pentadecane is sourced from PubChem (CID 126677561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).