(E)-1-methoxy-4-methylpent-1-en-3-one

C7H12O2 — CID 18458636

IUPAC(E)-1-methoxy-4-methylpent-1-en-3-one
SMILESCO/C=C/C(=O)C(C)C
InChIInChI=1S/C7H12O2/c1-6(2)7(8)4-5-9-3/h4-6H,1-3H3/b5-4+
InChIKeyPKXGXOKZMDITQP-SNAWJCMRSA-N
MW128.17 g/mol
LogP1.37
Rot. Bonds3

About (E)-1-methoxy-4-methylpent-1-en-3-one

(E)-1-methoxy-4-methylpent-1-en-3-one (PubChem CID 18458636) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (E)-1-methoxy-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-methoxy-4-methylpent-1-en-3-one
PubChem CID18458636
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(E)-1-methoxy-4-methylpent-1-en-3-one
SMILESCO/C=C/C(=O)C(C)C
InChIInChI=1S/C7H12O2/c1-6(2)7(8)4-5-9-3/h4-6H,1-3H3/b5-4+
InChIKeyPKXGXOKZMDITQP-SNAWJCMRSA-N
XLogP1.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Buten-2-one, 4-methoxy-
CID 94297
(3E)-4-Methoxy-3-buten-2-one
CID 639675
1-Cyclopropyl-3-methoxyprop-2-en-1-one
CID 131237685
4-Methoxy-3-buten-2-one
CID 643837
(E)-1-ethoxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-one
CID 11391038
(1E)-1-methoxypent-1-en-3-one
CID 10877086
4-Ethoxybut-3-EN-2-one
CID 12278950
1,6-Diethoxy-1,5-hexadiene-3,4-dione
CID 15212973
(E)-1-ethoxy-4-fluoropent-1-en-3-one
CID 88569129
sodium (E)-4-methyl-3-oxopent-1-en-1-olate
CID 63710085
(3E)-3-(methoxymethylidene)pent-4-en-2-one
CID 71507795
(z)-Methoxyvinyl ketone
CID 129667727

Frequently Asked Questions

What is the IUPAC name of (E)-1-methoxy-4-methylpent-1-en-3-one?
The IUPAC name of (E)-1-methoxy-4-methylpent-1-en-3-one (CID 18458636) is (E)-1-methoxy-4-methylpent-1-en-3-one.
What is the SMILES notation for (E)-1-methoxy-4-methylpent-1-en-3-one?
The canonical SMILES for (E)-1-methoxy-4-methylpent-1-en-3-one is CO/C=C/C(=O)C(C)C.
What is the InChIKey of (E)-1-methoxy-4-methylpent-1-en-3-one?
The InChIKey is PKXGXOKZMDITQP-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H12O2/c1-6(2)7(8)4-5-9-3/h4-6H,1-3H3/b5-4+.
What are the key properties of (E)-1-methoxy-4-methylpent-1-en-3-one?
(E)-1-methoxy-4-methylpent-1-en-3-one has a molecular weight of 128.17 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methoxy-4-methylpent-1-en-3-one is sourced from PubChem (CID 18458636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).