6-methylhept-4-en-2-one

C8H14O — CID 57170951

IUPAC6-methylhept-4-en-2-one
SMILESCC(=O)CC=CC(C)C
InChIInChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h4-5,7H,6H2,1-3H3
InChIKeyUURQIFMXMISCGV-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.18
Rot. Bonds3

About 6-methylhept-4-en-2-one

6-methylhept-4-en-2-one (PubChem CID 57170951) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 6-methylhept-4-en-2-one.

Molecular Properties

Compound Name6-methylhept-4-en-2-one
PubChem CID57170951
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name6-methylhept-4-en-2-one
SMILESCC(=O)CC=CC(C)C
InChIInChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h4-5,7H,6H2,1-3H3
InChIKeyUURQIFMXMISCGV-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.18
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

2,7-dimethyloct-5-en-3-one
CID 76678559
oct-4-ene-2,7-dione
CID 57029717
7-methyl-3-oxooct-5-enal
CID 90701837
methyl (Z)-5-methylhex-3-enoate
CID 117268010
(2E,5E)-3,7-dimethylocta-2,5-dien-1-ol
CID 152758183
5-methyl-1-(2,3,4,5,6-pentamethylphenyl)hex-3-en-1-one
CID 160699971
4-propan-2-yliminobutan-2-one
CID 54205274
(E)-4-methylpent-2-en-1-ol
CID 5362786
(Z)-6-methylhept-4-enoic acid
CID 55298227
5-methylhex-3-en-2-one;palladium(2+);dichloride
CID 173341273
5-oxohex-2-enamide
CID 53395079
(Z)-6-oxohept-3-enal
CID 134987885

Frequently Asked Questions

What is the IUPAC name of 6-methylhept-4-en-2-one?
The IUPAC name of 6-methylhept-4-en-2-one (CID 57170951) is 6-methylhept-4-en-2-one.
What is the SMILES notation for 6-methylhept-4-en-2-one?
The canonical SMILES for 6-methylhept-4-en-2-one is CC(=O)CC=CC(C)C.
What is the InChIKey of 6-methylhept-4-en-2-one?
The InChIKey is UURQIFMXMISCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h4-5,7H,6H2,1-3H3.
What are the key properties of 6-methylhept-4-en-2-one?
6-methylhept-4-en-2-one has a molecular weight of 126.20 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylhept-4-en-2-one is sourced from PubChem (CID 57170951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).