6-methylhept-2-en-4-one

C8H14O — CID 54395514

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

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

6-methylhept-2-en-4-one (PubChem CID 54395514) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 6-methylhept-2-en-4-one.

Molecular Properties

Compound Name6-methylhept-2-en-4-one
PubChem CID54395514
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name6-methylhept-2-en-4-one
SMILESCC=CC(=O)CC(C)C
InChIInChI=1S/C8H14O/c1-4-5-8(9)6-7(2)3/h4-5,7H,6H2,1-3H3
InChIKeyVJQKJGLHKJYTQM-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylhept-2-en-4-one?
The IUPAC name of 6-methylhept-2-en-4-one (CID 54395514) is 6-methylhept-2-en-4-one.
What is the SMILES notation for 6-methylhept-2-en-4-one?
The canonical SMILES for 6-methylhept-2-en-4-one is CC=CC(=O)CC(C)C.
What is the InChIKey of 6-methylhept-2-en-4-one?
The InChIKey is VJQKJGLHKJYTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-4-5-8(9)6-7(2)3/h4-5,7H,6H2,1-3H3.
What are the key properties of 6-methylhept-2-en-4-one?
6-methylhept-2-en-4-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-2-en-4-one is sourced from PubChem (CID 54395514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).