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

C231H472O12 — CID 159390414

About 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

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 (PubChem CID 159390414) has the molecular formula C231H472O12 and a molecular weight of 3442.30 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159390414
• Molecular Formula: C231H472O12
• Molecular Weight: 3442.30 g/mol
• Exact Mass: 3439.63
• IUPAC Name: 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
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCC(C)(C)C.CCCCCC(=O)OCCCCCCCCC(C)(C)C.CCCCCCC(CCCCCC)CCCCCC(=O)OCCC(C)(C)C.CCCCCCCC(=O)OCCCC(C)(C)C.CCCCCCCC(=O)OCCCCCCCC(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.CCCCCCCCCCCC(C)(C)C.CCCCCCCCCCCCC(C)(C)C
• InChI: InChI=1S/C25H50O2.C25H46O2.C22H44O2.C22H46.C19H38O2.C18H36O2.C16H34.C15H30O2.2C15H32.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;1-5-6-7-9-12-15-18(20)21-17-14-11-8-10-13-16-19(2,3)4;1-5-6-11-14-17(19)20-16-13-10-8-7-9-12-15-18(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;1-5-6-7-8-9-11-14(16)17-13-10-12-15(2,3)4;2*1-5-6-7-8-9-10-11-12-13-14-15(2,3)4;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;5-17H2,1-4H3;5-16H2,1-4H3;5-15H2,1-4H3;5-13H2,1-4H3;2*5-14H2,1-4H3;5-13H2,1-4H3;5-12H2,1-4H3;5-11H2,1-4H3/b;10-9-,13-12-
• InChIKey: LMAQHUXHQDYLFF-YUVYBIPISA-N
• XLogP: 83.28
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 149
• Heavy Atoms: 243
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3442.30
LogP ≤ 5	83.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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'}

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-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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCC(C)(C)C.CCCCCC(=O)OCCCCCCCCC(C)(C)C.CCCCCCC(CCCCCC)CCCCCC(=O)OCCC(C)(C)C.CCCCCCCC(=O)OCCCC(C)(C)C.CCCCCCCC(=O)OCCCCCCCC(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.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-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?

The InChIKey is LMAQHUXHQDYLFF-YUVYBIPISA-N. The full InChI is InChI=1S/C25H50O2.C25H46O2.C22H44O2.C22H46.C19H38O2.C18H36O2.C16H34.C15H30O2.2C15H32.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;1-5-6-7-9-12-15-18(20)21-17-14-11-8-10-13-16-19(2,3)4;1-5-6-11-14-17(19)20-16-13-10-8-7-9-12-15-18(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;1-5-6-7-8-9-11-14(16)17-13-10-12-15(2,3)4;2*1-5-6-7-8-9-10-11-12-13-14-15(2,3)4;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;5-17H2,1-4H3;5-16H2,1-4H3;5-15H2,1-4H3;5-13H2,1-4H3;2*5-14H2,1-4H3;5-13H2,1-4H3;5-12H2,1-4H3;5-11H2,1-4H3/b;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-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?

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 has a molecular weight of 3442.30 g/mol, XLogP of 83.28, 149 rotatable bonds, 0 hydrogen bond donors, and 12 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-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 is sourced from PubChem (CID 159390414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).