(E)-4-methyloct-3-en-2-one

C9H16O — CID 12868980

IUPAC(E)-4-methyloct-3-en-2-one
SMILESCCCC/C(C)=C/C(C)=O
InChIInChI=1S/C9H16O/c1-4-5-6-8(2)7-9(3)10/h7H,4-6H2,1-3H3/b8-7+
InChIKeyWLXMJHISVXETJY-BQYQJAHWSA-N
MW140.23 g/mol
LogP2.71
Rot. Bonds4

About (E)-4-methyloct-3-en-2-one

(E)-4-methyloct-3-en-2-one (PubChem CID 12868980) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (E)-4-methyloct-3-en-2-one.

Molecular Properties

Compound Name(E)-4-methyloct-3-en-2-one
PubChem CID12868980
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(E)-4-methyloct-3-en-2-one
SMILESCCCC/C(C)=C/C(C)=O
InChIInChI=1S/C9H16O/c1-4-5-6-8(2)7-9(3)10/h7H,4-6H2,1-3H3/b8-7+
InChIKeyWLXMJHISVXETJY-BQYQJAHWSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.71
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 (E)-4-methyloct-3-en-2-one?
The IUPAC name of (E)-4-methyloct-3-en-2-one (CID 12868980) is (E)-4-methyloct-3-en-2-one.
What is the SMILES notation for (E)-4-methyloct-3-en-2-one?
The canonical SMILES for (E)-4-methyloct-3-en-2-one is CCCC/C(C)=C/C(C)=O.
What is the InChIKey of (E)-4-methyloct-3-en-2-one?
The InChIKey is WLXMJHISVXETJY-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H16O/c1-4-5-6-8(2)7-9(3)10/h7H,4-6H2,1-3H3/b8-7+.
What are the key properties of (E)-4-methyloct-3-en-2-one?
(E)-4-methyloct-3-en-2-one has a molecular weight of 140.23 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyloct-3-en-2-one is sourced from PubChem (CID 12868980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).