(E)-3-methylhept-3-en-2-one

C8H14O — CID 5364798

IUPAC(E)-3-methylhept-3-en-2-one
SMILESCCC/C=C(\C)C(C)=O
InChIInChI=1S/C8H14O/c1-4-5-6-7(2)8(3)9/h6H,4-5H2,1-3H3/b7-6+
InChIKeyIZBMUZVSTLWUTH-VOTSOKGWSA-N
MW126.20 g/mol
LogP2.32
Rot. Bonds3

About (E)-3-methylhept-3-en-2-one

(E)-3-methylhept-3-en-2-one (PubChem CID 5364798) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is (E)-3-methylhept-3-en-2-one.

Molecular Properties

Compound Name(E)-3-methylhept-3-en-2-one
PubChem CID5364798
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name(E)-3-methylhept-3-en-2-one
SMILESCCC/C=C(\C)C(C)=O
InChIInChI=1S/C8H14O/c1-4-5-6-7(2)8(3)9/h6H,4-5H2,1-3H3/b7-6+
InChIKeyIZBMUZVSTLWUTH-VOTSOKGWSA-N
XLogP2.32
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 ≤ 52.32
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)-3-methylhept-3-en-2-one?
The IUPAC name of (E)-3-methylhept-3-en-2-one (CID 5364798) is (E)-3-methylhept-3-en-2-one.
What is the SMILES notation for (E)-3-methylhept-3-en-2-one?
The canonical SMILES for (E)-3-methylhept-3-en-2-one is CCC/C=C(\C)C(C)=O.
What is the InChIKey of (E)-3-methylhept-3-en-2-one?
The InChIKey is IZBMUZVSTLWUTH-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H14O/c1-4-5-6-7(2)8(3)9/h6H,4-5H2,1-3H3/b7-6+.
What are the key properties of (E)-3-methylhept-3-en-2-one?
(E)-3-methylhept-3-en-2-one has a molecular weight of 126.20 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methylhept-3-en-2-one is sourced from PubChem (CID 5364798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).