(3S)-3-methylnonacosan-1-ol

C30H62O — CID 10836783

IUPAC(3S)-3-methylnonacosan-1-ol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCO
InChIInChI=1S/C30H62O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30(2)28-29-31/h30-31H,3-29H2,1-2H3/t30-/m0/s1
InChIKeyKRYFHCLJLPIRLE-PMERELPUSA-N
MW438.83 g/mol
LogP10.78
Rot. Bonds27

About (3S)-3-methylnonacosan-1-ol

(3S)-3-methylnonacosan-1-ol (PubChem CID 10836783) has the molecular formula C30H62O and a molecular weight of 438.83 g/mol. Its IUPAC name is (3S)-3-methylnonacosan-1-ol.

Molecular Properties

Compound Name(3S)-3-methylnonacosan-1-ol
PubChem CID10836783
Molecular FormulaC30H62O
Molecular Weight438.83 g/mol
Exact Mass438.48
IUPAC Name(3S)-3-methylnonacosan-1-ol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCO
InChIInChI=1S/C30H62O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30(2)28-29-31/h30-31H,3-29H2,1-2H3/t30-/m0/s1
InChIKeyKRYFHCLJLPIRLE-PMERELPUSA-N
XLogP10.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.83
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S,7S,11S,15S)-3,7,11,15-tetramethyldocosan-1-ol
CID 71733863
6-methylhexadecan-1-ol
CID 22027437
10-methylhexadecan-1-ol
CID 10244159
7-methylpentadecan-1-ol
CID 18427312
9-methylhexadecan-1-ol
CID 22027455
(6S)-6-methyloctadecan-1-ol
CID 162994676
3-methylhexadecan-1-ol sulfate
CID 22027407
15-methyldotriacontane
CID 54168480
20-methyltetracontane
CID 20659070
8-methyloctacosane
CID 22224109
13,19-dimethylhentriacontane
CID 86136051
11-methylhentriacontane
CID 520767

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methylnonacosan-1-ol?
The IUPAC name of (3S)-3-methylnonacosan-1-ol (CID 10836783) is (3S)-3-methylnonacosan-1-ol.
What is the SMILES notation for (3S)-3-methylnonacosan-1-ol?
The canonical SMILES for (3S)-3-methylnonacosan-1-ol is CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCO.
What is the InChIKey of (3S)-3-methylnonacosan-1-ol?
The InChIKey is KRYFHCLJLPIRLE-PMERELPUSA-N. The full InChI is InChI=1S/C30H62O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30(2)28-29-31/h30-31H,3-29H2,1-2H3/t30-/m0/s1.
What are the key properties of (3S)-3-methylnonacosan-1-ol?
(3S)-3-methylnonacosan-1-ol has a molecular weight of 438.83 g/mol, XLogP of 10.78, 27 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylnonacosan-1-ol is sourced from PubChem (CID 10836783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).