2-(3,7-dimethylnonyl)cyclopentan-1-ol;2-(3,7-dimethylnonyl)cyclopentan-1-one

C32H62O2 — CID 90010359

IUPAC2-(3,7-dimethylnonyl)cyclopentan-1-ol;2-(3,7-dimethylnonyl)cyclopentan-1-one
SMILESCCC(C)CCCC(C)CCC1CCCC1=O.CCC(C)CCCC(C)CCC1CCCC1O
InChIInChI=1S/C16H32O.C16H30O/c2*1-4-13(2)7-5-8-14(3)11-12-15-9-6-10-16(15)17/h13-17H,4-12H2,1-3H3;13-15H,4-12H2,1-3H3
InChIKeyBSRQPQMVAWFEJP-UHFFFAOYSA-N
MW478.85 g/mol
LogP9.77
Rot. Bonds16

About 2-(3,7-dimethylnonyl)cyclopentan-1-ol;2-(3,7-dimethylnonyl)cyclopentan-1-one

2-(3,7-dimethylnonyl)cyclopentan-1-ol;2-(3,7-dimethylnonyl)cyclopentan-1-one (PubChem CID 90010359) has the molecular formula C32H62O2 and a molecular weight of 478.85 g/mol. Its IUPAC name is 2-(3,7-dimethylnonyl)cyclopentan-1-ol;2-(3,7-dimethylnonyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-(3,7-dimethylnonyl)cyclopentan-1-ol;2-(3,7-dimethylnonyl)cyclopentan-1-one
PubChem CID90010359
Molecular FormulaC32H62O2
Molecular Weight478.85 g/mol
Exact Mass478.47
IUPAC Name2-(3,7-dimethylnonyl)cyclopentan-1-ol;2-(3,7-dimethylnonyl)cyclopentan-1-one
SMILESCCC(C)CCCC(C)CCC1CCCC1=O.CCC(C)CCCC(C)CCC1CCCC1O
InChIInChI=1S/C16H32O.C16H30O/c2*1-4-13(2)7-5-8-14(3)11-12-15-9-6-10-16(15)17/h13-17H,4-12H2,1-3H3;13-15H,4-12H2,1-3H3
InChIKeyBSRQPQMVAWFEJP-UHFFFAOYSA-N
XLogP9.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.85
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethylnonyl)cyclopentan-1-ol;2-(3,7-dimethylnonyl)cyclopentan-1-one?
The IUPAC name of 2-(3,7-dimethylnonyl)cyclopentan-1-ol;2-(3,7-dimethylnonyl)cyclopentan-1-one (CID 90010359) is 2-(3,7-dimethylnonyl)cyclopentan-1-ol;2-(3,7-dimethylnonyl)cyclopentan-1-one.
What is the SMILES notation for 2-(3,7-dimethylnonyl)cyclopentan-1-ol;2-(3,7-dimethylnonyl)cyclopentan-1-one?
The canonical SMILES for 2-(3,7-dimethylnonyl)cyclopentan-1-ol;2-(3,7-dimethylnonyl)cyclopentan-1-one is CCC(C)CCCC(C)CCC1CCCC1=O.CCC(C)CCCC(C)CCC1CCCC1O.
What is the InChIKey of 2-(3,7-dimethylnonyl)cyclopentan-1-ol;2-(3,7-dimethylnonyl)cyclopentan-1-one?
The InChIKey is BSRQPQMVAWFEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O.C16H30O/c2*1-4-13(2)7-5-8-14(3)11-12-15-9-6-10-16(15)17/h13-17H,4-12H2,1-3H3;13-15H,4-12H2,1-3H3.
What are the key properties of 2-(3,7-dimethylnonyl)cyclopentan-1-ol;2-(3,7-dimethylnonyl)cyclopentan-1-one?
2-(3,7-dimethylnonyl)cyclopentan-1-ol;2-(3,7-dimethylnonyl)cyclopentan-1-one has a molecular weight of 478.85 g/mol, XLogP of 9.77, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethylnonyl)cyclopentan-1-ol;2-(3,7-dimethylnonyl)cyclopentan-1-one is sourced from PubChem (CID 90010359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).