1-methyl-3-(6-methylhept-5-en-2-yl)-2H-pyrrol-5-one

C13H21NO — CID 10512531

IUPAC1-methyl-3-(6-methylhept-5-en-2-yl)-2H-pyrrol-5-one
SMILESCC(C)=CCCC(C)C1=CC(=O)N(C)C1
InChIInChI=1S/C13H21NO/c1-10(2)6-5-7-11(3)12-8-13(15)14(4)9-12/h6,8,11H,5,7,9H2,1-4H3
InChIKeyROZDQMCTTTVCGI-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.77
Rot. Bonds4

About 1-methyl-3-(6-methylhept-5-en-2-yl)-2H-pyrrol-5-one

1-methyl-3-(6-methylhept-5-en-2-yl)-2H-pyrrol-5-one (PubChem CID 10512531) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-methyl-3-(6-methylhept-5-en-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-methyl-3-(6-methylhept-5-en-2-yl)-2H-pyrrol-5-one
PubChem CID10512531
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-methyl-3-(6-methylhept-5-en-2-yl)-2H-pyrrol-5-one
SMILESCC(C)=CCCC(C)C1=CC(=O)N(C)C1
InChIInChI=1S/C13H21NO/c1-10(2)6-5-7-11(3)12-8-13(15)14(4)9-12/h6,8,11H,5,7,9H2,1-4H3
InChIKeyROZDQMCTTTVCGI-UHFFFAOYSA-N
XLogP2.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
CID 71404158
4-hydroxy-5-methyl-3-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione
CID 14563008
dimethyl 4-(6-methylhept-5-en-2-yl)cyclohex-4-ene-1,2-dicarboxylate
CID 163556898
(2S,3S)-2-chloro-3,7-dimethyloct-6-en-1-ol
CID 124706434
4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde
CID 102063199
3-hydroxy-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexan-1-one
CID 11075064
3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 102204926
methane;1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]benzene
CID 160825618
4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-one
CID 155887258
4,5-dimethoxy-2-(6-methylhept-5-en-2-yl)phenol
CID 10934350
2,6-dimethylhept-5-enal
CID 158364508
7,8-dichloro-2,6-dimethyloct-2-ene
CID 154099751

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(6-methylhept-5-en-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 1-methyl-3-(6-methylhept-5-en-2-yl)-2H-pyrrol-5-one (CID 10512531) is 1-methyl-3-(6-methylhept-5-en-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-methyl-3-(6-methylhept-5-en-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 1-methyl-3-(6-methylhept-5-en-2-yl)-2H-pyrrol-5-one is CC(C)=CCCC(C)C1=CC(=O)N(C)C1.
What is the InChIKey of 1-methyl-3-(6-methylhept-5-en-2-yl)-2H-pyrrol-5-one?
The InChIKey is ROZDQMCTTTVCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-10(2)6-5-7-11(3)12-8-13(15)14(4)9-12/h6,8,11H,5,7,9H2,1-4H3.
What are the key properties of 1-methyl-3-(6-methylhept-5-en-2-yl)-2H-pyrrol-5-one?
1-methyl-3-(6-methylhept-5-en-2-yl)-2H-pyrrol-5-one has a molecular weight of 207.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(6-methylhept-5-en-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 10512531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).