12-heptyl-11-hexyl-2,3,3,4,11,12-hexamethylnonadecane

C38H78 — CID 91509924

IUPAC12-heptyl-11-hexyl-2,3,3,4,11,12-hexamethylnonadecane
SMILESCCCCCCCC(C)(CCCCCCC)C(C)(CCCCCC)CCCCCCC(C)C(C)(C)C(C)C
InChIInChI=1S/C38H78/c1-11-14-17-21-26-31-38(10,32-27-22-18-15-12-2)37(9,30-25-19-16-13-3)33-28-23-20-24-29-35(6)36(7,8)34(4)5/h34-35H,11-33H2,1-10H3
InChIKeyHXOKERPKJRFJRY-UHFFFAOYSA-N
MW535.04 g/mol
LogP14.35
Rot. Bonds27

About 12-heptyl-11-hexyl-2,3,3,4,11,12-hexamethylnonadecane

12-heptyl-11-hexyl-2,3,3,4,11,12-hexamethylnonadecane (PubChem CID 91509924) has the molecular formula C38H78 and a molecular weight of 535.04 g/mol. Its IUPAC name is 12-heptyl-11-hexyl-2,3,3,4,11,12-hexamethylnonadecane.

Molecular Properties

Compound Name12-heptyl-11-hexyl-2,3,3,4,11,12-hexamethylnonadecane
PubChem CID91509924
Molecular FormulaC38H78
Molecular Weight535.04 g/mol
Exact Mass534.61
IUPAC Name12-heptyl-11-hexyl-2,3,3,4,11,12-hexamethylnonadecane
SMILESCCCCCCCC(C)(CCCCCCC)C(C)(CCCCCC)CCCCCCC(C)C(C)(C)C(C)C
InChIInChI=1S/C38H78/c1-11-14-17-21-26-31-38(10,32-27-22-18-15-12-2)37(9,30-25-19-16-13-3)33-28-23-20-24-29-35(6)36(7,8)34(4)5/h34-35H,11-33H2,1-10H3
InChIKeyHXOKERPKJRFJRY-UHFFFAOYSA-N
XLogP14.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.04
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3,3,4-tetramethylnonadecane
CID 174953704
11,12-dimethylheptacosan-11-amine
CID 174255229
9-butyl-10-methyloctadecan-9-ol
CID 173066845
2,2,3-trimethylundecane
CID 21285055
12-chloro-13-methyl-12-undecyltetracosane
CID 88839941
2,3,3,4,8-pentamethylundecane
CID 54476600
(8-methyl-7-phosphanyltetradecan-7-yl)phosphane
CID 174915942
13-chloro-13-dodecyl-14-methylhexacosane
CID 88839869
2-chloro-2,3-dimethylnonane
CID 87897655
2,3-dimethylhexadecan-2-amine
CID 87479269
2-chloro-2,3-dimethyltridecane
CID 87222996
3-ethyl-2,3-dimethylnonane
CID 57490996

Frequently Asked Questions

What is the IUPAC name of 12-heptyl-11-hexyl-2,3,3,4,11,12-hexamethylnonadecane?
The IUPAC name of 12-heptyl-11-hexyl-2,3,3,4,11,12-hexamethylnonadecane (CID 91509924) is 12-heptyl-11-hexyl-2,3,3,4,11,12-hexamethylnonadecane.
What is the SMILES notation for 12-heptyl-11-hexyl-2,3,3,4,11,12-hexamethylnonadecane?
The canonical SMILES for 12-heptyl-11-hexyl-2,3,3,4,11,12-hexamethylnonadecane is CCCCCCCC(C)(CCCCCCC)C(C)(CCCCCC)CCCCCCC(C)C(C)(C)C(C)C.
What is the InChIKey of 12-heptyl-11-hexyl-2,3,3,4,11,12-hexamethylnonadecane?
The InChIKey is HXOKERPKJRFJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78/c1-11-14-17-21-26-31-38(10,32-27-22-18-15-12-2)37(9,30-25-19-16-13-3)33-28-23-20-24-29-35(6)36(7,8)34(4)5/h34-35H,11-33H2,1-10H3.
What are the key properties of 12-heptyl-11-hexyl-2,3,3,4,11,12-hexamethylnonadecane?
12-heptyl-11-hexyl-2,3,3,4,11,12-hexamethylnonadecane has a molecular weight of 535.04 g/mol, XLogP of 14.35, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-heptyl-11-hexyl-2,3,3,4,11,12-hexamethylnonadecane is sourced from PubChem (CID 91509924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).