(3S,11S)-3,11-dimethylnonacosan-2-one

C31H62O — CID 14211089

IUPAC(3S,11S)-3,11-dimethylnonacosan-2-one
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCC[C@H](C)C(C)=O
InChIInChI=1S/C31H62O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-29(2)27-24-21-19-22-25-28-30(3)31(4)32/h29-30H,5-28H2,1-4H3/t29-,30-/m0/s1
InChIKeyGQJLFAGGBJJGDA-KYJUHHDHSA-N
MW450.84 g/mol
LogP11.23
Rot. Bonds26

About (3S,11S)-3,11-dimethylnonacosan-2-one

(3S,11S)-3,11-dimethylnonacosan-2-one (PubChem CID 14211089) has the molecular formula C31H62O and a molecular weight of 450.84 g/mol. Its IUPAC name is (3S,11S)-3,11-dimethylnonacosan-2-one.

Molecular Properties

Compound Name(3S,11S)-3,11-dimethylnonacosan-2-one
PubChem CID14211089
Molecular FormulaC31H62O
Molecular Weight450.84 g/mol
Exact Mass450.48
IUPAC Name(3S,11S)-3,11-dimethylnonacosan-2-one
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCC[C@H](C)C(C)=O
InChIInChI=1S/C31H62O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-29(2)27-24-21-19-22-25-28-30(3)31(4)32/h29-30H,5-28H2,1-4H3/t29-,30-/m0/s1
InChIKeyGQJLFAGGBJJGDA-KYJUHHDHSA-N
XLogP11.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.84
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,11S)-3,11-dimethylnonacosan-2-one?
The IUPAC name of (3S,11S)-3,11-dimethylnonacosan-2-one (CID 14211089) is (3S,11S)-3,11-dimethylnonacosan-2-one.
What is the SMILES notation for (3S,11S)-3,11-dimethylnonacosan-2-one?
The canonical SMILES for (3S,11S)-3,11-dimethylnonacosan-2-one is CCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCC[C@H](C)C(C)=O.
What is the InChIKey of (3S,11S)-3,11-dimethylnonacosan-2-one?
The InChIKey is GQJLFAGGBJJGDA-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H62O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-29(2)27-24-21-19-22-25-28-30(3)31(4)32/h29-30H,5-28H2,1-4H3/t29-,30-/m0/s1.
What are the key properties of (3S,11S)-3,11-dimethylnonacosan-2-one?
(3S,11S)-3,11-dimethylnonacosan-2-one has a molecular weight of 450.84 g/mol, XLogP of 11.23, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,11S)-3,11-dimethylnonacosan-2-one is sourced from PubChem (CID 14211089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).