1-hept-6-enyl-5-hydroxy-5-methylpyrrol-2-one

C12H19NO2 — CID 154691411

IUPAC1-hept-6-enyl-5-hydroxy-5-methylpyrrol-2-one
SMILESC=CCCCCCN1C(=O)C=CC1(C)O
InChIInChI=1S/C12H19NO2/c1-3-4-5-6-7-10-13-11(14)8-9-12(13,2)15/h3,8-9,15H,1,4-7,10H2,2H3
InChIKeyXEBHCQRNBMRLSS-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.84
Rot. Bonds6

About 1-hept-6-enyl-5-hydroxy-5-methylpyrrol-2-one

1-hept-6-enyl-5-hydroxy-5-methylpyrrol-2-one (PubChem CID 154691411) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-hept-6-enyl-5-hydroxy-5-methylpyrrol-2-one.

Molecular Properties

Compound Name1-hept-6-enyl-5-hydroxy-5-methylpyrrol-2-one
PubChem CID154691411
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name1-hept-6-enyl-5-hydroxy-5-methylpyrrol-2-one
SMILESC=CCCCCCN1C(=O)C=CC1(C)O
InChIInChI=1S/C12H19NO2/c1-3-4-5-6-7-10-13-11(14)8-9-12(13,2)15/h3,8-9,15H,1,4-7,10H2,2H3
InChIKeyXEBHCQRNBMRLSS-UHFFFAOYSA-N
XLogP1.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.84
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

1-Hexyl-5-hydroxy-5-methylpyrrol-2-one
CID 15275373
1-Butyl-3-ethyl-5-hydroxy-5-pentylpyrrol-2-one
CID 101422133
(2R)-1-acetyl-2-butyl-2H-pyrrol-5-one
CID 58820286
5-Hydroxy-5-methyl-1-(6-oxoheptyl)pyrrol-2-one
CID 143584939
5-hydroxy-5-methyl-1-[(Z)-octadec-9-enyl]pyrrol-2-one
CID 164781880
1-[4-(2-Hydroxy-2-methyl-5-oxopyrrol-1-yl)butyl]pyrrole-2,5-dione
CID 166530487
2-butyl-1-methyl-2H-pyrrol-5-one
CID 171490717
5-Hydroxy-1,5-bis(prop-2-enyl)pyrrol-2-one
CID 72711922
1-But-3-enyl-5-hydroxy-5-prop-2-enylpyrrol-2-one
CID 102584001
N-[2-(dimethylamino)ethyl]-6-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)-N-methylhexanamide
CID 145040760
5-Hydroxy-5-methyl-1-(3-methylbutyl)pyrrol-2-one
CID 154691415
(2E)-3-(1-acetylpyrrolidin-2-yl)prop-2-enoic acid
CID 165911123

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-5-hydroxy-5-methylpyrrol-2-one?
The IUPAC name of 1-hept-6-enyl-5-hydroxy-5-methylpyrrol-2-one (CID 154691411) is 1-hept-6-enyl-5-hydroxy-5-methylpyrrol-2-one.
What is the SMILES notation for 1-hept-6-enyl-5-hydroxy-5-methylpyrrol-2-one?
The canonical SMILES for 1-hept-6-enyl-5-hydroxy-5-methylpyrrol-2-one is C=CCCCCCN1C(=O)C=CC1(C)O.
What is the InChIKey of 1-hept-6-enyl-5-hydroxy-5-methylpyrrol-2-one?
The InChIKey is XEBHCQRNBMRLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-4-5-6-7-10-13-11(14)8-9-12(13,2)15/h3,8-9,15H,1,4-7,10H2,2H3.
What are the key properties of 1-hept-6-enyl-5-hydroxy-5-methylpyrrol-2-one?
1-hept-6-enyl-5-hydroxy-5-methylpyrrol-2-one has a molecular weight of 209.29 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-5-hydroxy-5-methylpyrrol-2-one is sourced from PubChem (CID 154691411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).