1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]nonadec-10-en-1-one

C24H45NO2 — CID 67320083

IUPAC1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]nonadec-10-en-1-one
SMILESCCCCCCCCC=CCCCCCCCCC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C24H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(27)25-21-18-19-23(25)22-26/h9-10,23,26H,2-8,11-22H2,1H3/t23-/m0/s1
InChIKeyBXKCAJGAEMDZDZ-QHCPKHFHSA-N
MW379.63 g/mol
LogP6.40
Rot. Bonds17

About 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]nonadec-10-en-1-one

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]nonadec-10-en-1-one (PubChem CID 67320083) has the molecular formula C24H45NO2 and a molecular weight of 379.63 g/mol. Its IUPAC name is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]nonadec-10-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]nonadec-10-en-1-one
PubChem CID67320083
Molecular FormulaC24H45NO2
Molecular Weight379.63 g/mol
Exact Mass379.35
IUPAC Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]nonadec-10-en-1-one
SMILESCCCCCCCCC=CCCCCCCCCC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C24H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(27)25-21-18-19-23(25)22-26/h9-10,23,26H,2-8,11-22H2,1H3/t23-/m0/s1
InChIKeyBXKCAJGAEMDZDZ-QHCPKHFHSA-N
XLogP6.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.63
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]nonadec-10-en-1-one?
The IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]nonadec-10-en-1-one (CID 67320083) is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]nonadec-10-en-1-one.
What is the SMILES notation for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]nonadec-10-en-1-one?
The canonical SMILES for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]nonadec-10-en-1-one is CCCCCCCCC=CCCCCCCCCC(=O)N1CCC[C@H]1CO.
What is the InChIKey of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]nonadec-10-en-1-one?
The InChIKey is BXKCAJGAEMDZDZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(27)25-21-18-19-23(25)22-26/h9-10,23,26H,2-8,11-22H2,1H3/t23-/m0/s1.
What are the key properties of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]nonadec-10-en-1-one?
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]nonadec-10-en-1-one has a molecular weight of 379.63 g/mol, XLogP of 6.40, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]nonadec-10-en-1-one is sourced from PubChem (CID 67320083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).