8,11-dimethyl-10-nonylnonadecane;ethane;9-methylicosane;phenol

C67H130O2 — CID 158745533

IUPAC8,11-dimethyl-10-nonylnonadecane;ethane;9-methylicosane;phenol
SMILESCC.CC.CCCCCCCCCC(CC(C)CCCCCCC)C(C)CCCCCCCC.CCCCCCCCCCCC(C)CCCCCCCC.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C30H62.C21H44.2C6H6O.2C2H6/c1-6-9-12-15-17-20-23-26-30(27-28(4)24-21-18-14-11-8-3)29(5)25-22-19-16-13-10-7-2;1-4-6-8-10-12-13-14-16-18-20-21(3)19-17-15-11-9-7-5-2;2*7-6-4-2-1-3-5-6;2*1-2/h28-30H,6-27H2,1-5H3;21H,4-20H2,1-3H3;2*1-5,7H;2*1-2H3
InChIKeyIMVMDGIUNYKESA-UHFFFAOYSA-N
MW967.77 g/mol
LogP24.65
Rot. Bonds41

About 8,11-dimethyl-10-nonylnonadecane;ethane;9-methylicosane;phenol

8,11-dimethyl-10-nonylnonadecane;ethane;9-methylicosane;phenol (PubChem CID 158745533) has the molecular formula C67H130O2 and a molecular weight of 967.77 g/mol. Its IUPAC name is 8,11-dimethyl-10-nonylnonadecane;ethane;9-methylicosane;phenol.

Molecular Properties

Compound Name8,11-dimethyl-10-nonylnonadecane;ethane;9-methylicosane;phenol
PubChem CID158745533
Molecular FormulaC67H130O2
Molecular Weight967.77 g/mol
Exact Mass967.01
IUPAC Name8,11-dimethyl-10-nonylnonadecane;ethane;9-methylicosane;phenol
SMILESCC.CC.CCCCCCCCCC(CC(C)CCCCCCC)C(C)CCCCCCCC.CCCCCCCCCCCC(C)CCCCCCCC.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C30H62.C21H44.2C6H6O.2C2H6/c1-6-9-12-15-17-20-23-26-30(27-28(4)24-21-18-14-11-8-3)29(5)25-22-19-16-13-10-7-2;1-4-6-8-10-12-13-14-16-18-20-21(3)19-17-15-11-9-7-5-2;2*7-6-4-2-1-3-5-6;2*1-2/h28-30H,6-27H2,1-5H3;21H,4-20H2,1-3H3;2*1-5,7H;2*1-2H3
InChIKeyIMVMDGIUNYKESA-UHFFFAOYSA-N
XLogP24.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds41
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.77
LogP ≤ 524.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8,11-dimethyl-10-nonylnonadecane;ethane;9-methylicosane;phenol?
The IUPAC name of 8,11-dimethyl-10-nonylnonadecane;ethane;9-methylicosane;phenol (CID 158745533) is 8,11-dimethyl-10-nonylnonadecane;ethane;9-methylicosane;phenol.
What is the SMILES notation for 8,11-dimethyl-10-nonylnonadecane;ethane;9-methylicosane;phenol?
The canonical SMILES for 8,11-dimethyl-10-nonylnonadecane;ethane;9-methylicosane;phenol is CC.CC.CCCCCCCCCC(CC(C)CCCCCCC)C(C)CCCCCCCC.CCCCCCCCCCCC(C)CCCCCCCC.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of 8,11-dimethyl-10-nonylnonadecane;ethane;9-methylicosane;phenol?
The InChIKey is IMVMDGIUNYKESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62.C21H44.2C6H6O.2C2H6/c1-6-9-12-15-17-20-23-26-30(27-28(4)24-21-18-14-11-8-3)29(5)25-22-19-16-13-10-7-2;1-4-6-8-10-12-13-14-16-18-20-21(3)19-17-15-11-9-7-5-2;2*7-6-4-2-1-3-5-6;2*1-2/h28-30H,6-27H2,1-5H3;21H,4-20H2,1-3H3;2*1-5,7H;2*1-2H3.
What are the key properties of 8,11-dimethyl-10-nonylnonadecane;ethane;9-methylicosane;phenol?
8,11-dimethyl-10-nonylnonadecane;ethane;9-methylicosane;phenol has a molecular weight of 967.77 g/mol, XLogP of 24.65, 41 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11-dimethyl-10-nonylnonadecane;ethane;9-methylicosane;phenol is sourced from PubChem (CID 158745533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).