3-(hydroxymethyl)-1-pyrrolidin-1-yltridec-12-en-1-one

C18H33NO2 — CID 102352504

IUPAC3-(hydroxymethyl)-1-pyrrolidin-1-yltridec-12-en-1-one
SMILESC=CCCCCCCCCC(CO)CC(=O)N1CCCC1
InChIInChI=1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-12-17(16-20)15-18(21)19-13-10-11-14-19/h2,17,20H,1,3-16H2
InChIKeyQGAYNBYMWDTLJM-UHFFFAOYSA-N
MW295.47 g/mol
LogP3.91
Rot. Bonds12

About 3-(hydroxymethyl)-1-pyrrolidin-1-yltridec-12-en-1-one

3-(hydroxymethyl)-1-pyrrolidin-1-yltridec-12-en-1-one (PubChem CID 102352504) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-pyrrolidin-1-yltridec-12-en-1-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-pyrrolidin-1-yltridec-12-en-1-one
PubChem CID102352504
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name3-(hydroxymethyl)-1-pyrrolidin-1-yltridec-12-en-1-one
SMILESC=CCCCCCCCCC(CO)CC(=O)N1CCCC1
InChIInChI=1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-12-17(16-20)15-18(21)19-13-10-11-14-19/h2,17,20H,1,3-16H2
InChIKeyQGAYNBYMWDTLJM-UHFFFAOYSA-N
XLogP3.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.91
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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Related Compounds

5-Hydroxy-1-methyl-4-(4-methylcyclohex-2-en-1-yl)pyrrolidin-2-one
CID 161405841
2-[3-(dimethylamino)propyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
CID 163612844
N,N-diethyl-2-(1-hydroxyethyl)undec-10-enamide
CID 10945964
4-Hydroxy-4-(1-prop-2-enylcyclohexyl)-1-pyrrolidin-1-ylbutan-1-one
CID 12180041
7-ethenyl-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 14239110
3-(Methoxymethyl)-5-methyl-1-(2-methylpyrrolidin-1-yl)non-8-en-1-one
CID 144697927

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-pyrrolidin-1-yltridec-12-en-1-one?
The IUPAC name of 3-(hydroxymethyl)-1-pyrrolidin-1-yltridec-12-en-1-one (CID 102352504) is 3-(hydroxymethyl)-1-pyrrolidin-1-yltridec-12-en-1-one.
What is the SMILES notation for 3-(hydroxymethyl)-1-pyrrolidin-1-yltridec-12-en-1-one?
The canonical SMILES for 3-(hydroxymethyl)-1-pyrrolidin-1-yltridec-12-en-1-one is C=CCCCCCCCCC(CO)CC(=O)N1CCCC1.
What is the InChIKey of 3-(hydroxymethyl)-1-pyrrolidin-1-yltridec-12-en-1-one?
The InChIKey is QGAYNBYMWDTLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-12-17(16-20)15-18(21)19-13-10-11-14-19/h2,17,20H,1,3-16H2.
What are the key properties of 3-(hydroxymethyl)-1-pyrrolidin-1-yltridec-12-en-1-one?
3-(hydroxymethyl)-1-pyrrolidin-1-yltridec-12-en-1-one has a molecular weight of 295.47 g/mol, XLogP of 3.91, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-pyrrolidin-1-yltridec-12-en-1-one is sourced from PubChem (CID 102352504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).