2-methylhept-1-en-3-one

C8H14O — CID 12585813

IUPAC2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)CCCC
InChIInChI=1S/C8H14O/c1-4-5-6-8(9)7(2)3/h2,4-6H2,1,3H3
InChIKeyLXSZBHUGHMTGQC-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.32
Rot. Bonds4

About 2-methylhept-1-en-3-one

2-methylhept-1-en-3-one (PubChem CID 12585813) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 2-methylhept-1-en-3-one.

Molecular Properties

Compound Name2-methylhept-1-en-3-one
PubChem CID12585813
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)CCCC
InChIInChI=1S/C8H14O/c1-4-5-6-8(9)7(2)3/h2,4-6H2,1,3H3
InChIKeyLXSZBHUGHMTGQC-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methylhept-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylhept-1-en-3-one?
The IUPAC name of 2-methylhept-1-en-3-one (CID 12585813) is 2-methylhept-1-en-3-one.
What is the SMILES notation for 2-methylhept-1-en-3-one?
The canonical SMILES for 2-methylhept-1-en-3-one is C=C(C)C(=O)CCCC.
What is the InChIKey of 2-methylhept-1-en-3-one?
The InChIKey is LXSZBHUGHMTGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-4-5-6-8(9)7(2)3/h2,4-6H2,1,3H3.
What are the key properties of 2-methylhept-1-en-3-one?
2-methylhept-1-en-3-one has a molecular weight of 126.20 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhept-1-en-3-one is sourced from PubChem (CID 12585813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).