(14S)-14-methyl-1-pyrrolidin-1-ylhexadecan-1-one

C21H41NO — CID 11163114

IUPAC(14S)-14-methyl-1-pyrrolidin-1-ylhexadecan-1-one
SMILESCC[C@H](C)CCCCCCCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C21H41NO/c1-3-20(2)16-12-10-8-6-4-5-7-9-11-13-17-21(23)22-18-14-15-19-22/h20H,3-19H2,1-2H3/t20-/m0/s1
InChIKeyVRAFLAJRBDTYBS-FQEVSTJZSA-N
MW323.57 g/mol
LogP6.34
Rot. Bonds14

About (14S)-14-methyl-1-pyrrolidin-1-ylhexadecan-1-one

(14S)-14-methyl-1-pyrrolidin-1-ylhexadecan-1-one (PubChem CID 11163114) has the molecular formula C21H41NO and a molecular weight of 323.57 g/mol. Its IUPAC name is (14S)-14-methyl-1-pyrrolidin-1-ylhexadecan-1-one.

Molecular Properties

Compound Name(14S)-14-methyl-1-pyrrolidin-1-ylhexadecan-1-one
PubChem CID11163114
Molecular FormulaC21H41NO
Molecular Weight323.57 g/mol
Exact Mass323.32
IUPAC Name(14S)-14-methyl-1-pyrrolidin-1-ylhexadecan-1-one
SMILESCC[C@H](C)CCCCCCCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C21H41NO/c1-3-20(2)16-12-10-8-6-4-5-7-9-11-13-17-21(23)22-18-14-15-19-22/h20H,3-19H2,1-2H3/t20-/m0/s1
InChIKeyVRAFLAJRBDTYBS-FQEVSTJZSA-N
XLogP6.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.57
LogP ≤ 56.34
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 (14S)-14-methyl-1-pyrrolidin-1-ylhexadecan-1-one?
The IUPAC name of (14S)-14-methyl-1-pyrrolidin-1-ylhexadecan-1-one (CID 11163114) is (14S)-14-methyl-1-pyrrolidin-1-ylhexadecan-1-one.
What is the SMILES notation for (14S)-14-methyl-1-pyrrolidin-1-ylhexadecan-1-one?
The canonical SMILES for (14S)-14-methyl-1-pyrrolidin-1-ylhexadecan-1-one is CC[C@H](C)CCCCCCCCCCCCC(=O)N1CCCC1.
What is the InChIKey of (14S)-14-methyl-1-pyrrolidin-1-ylhexadecan-1-one?
The InChIKey is VRAFLAJRBDTYBS-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H41NO/c1-3-20(2)16-12-10-8-6-4-5-7-9-11-13-17-21(23)22-18-14-15-19-22/h20H,3-19H2,1-2H3/t20-/m0/s1.
What are the key properties of (14S)-14-methyl-1-pyrrolidin-1-ylhexadecan-1-one?
(14S)-14-methyl-1-pyrrolidin-1-ylhexadecan-1-one has a molecular weight of 323.57 g/mol, XLogP of 6.34, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-14-methyl-1-pyrrolidin-1-ylhexadecan-1-one is sourced from PubChem (CID 11163114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).