(1E)-1-methoxy-4-methylpenta-1,4-dien-3-one

C7H10O2 — CID 5367961

IUPAC(1E)-1-methoxy-4-methylpenta-1,4-dien-3-one
SMILESC=C(C)C(=O)/C=C/OC
InChIInChI=1S/C7H10O2/c1-6(2)7(8)4-5-9-3/h4-5H,1H2,2-3H3/b5-4+
InChIKeyQQCIZFHBHXYROV-SNAWJCMRSA-N
MW126.15 g/mol
LogP1.29
Rot. Bonds3

About (1E)-1-methoxy-4-methylpenta-1,4-dien-3-one

(1E)-1-methoxy-4-methylpenta-1,4-dien-3-one (PubChem CID 5367961) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is (1E)-1-methoxy-4-methylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E)-1-methoxy-4-methylpenta-1,4-dien-3-one
PubChem CID5367961
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name(1E)-1-methoxy-4-methylpenta-1,4-dien-3-one
SMILESC=C(C)C(=O)/C=C/OC
InChIInChI=1S/C7H10O2/c1-6(2)7(8)4-5-9-3/h4-5H,1H2,2-3H3/b5-4+
InChIKeyQQCIZFHBHXYROV-SNAWJCMRSA-N
XLogP1.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.29
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

(1E)-1-methoxy-4-methylpent-1-en-3-one
CID 18458636
3-Buten-2-one, 4-methoxy-
CID 94297
(3E)-4-Methoxy-3-buten-2-one
CID 639675
4-Methoxy-3-buten-2-one
CID 643837
2,3-Dimethyl-4h-pyran-4-one
CID 5314245
(1E)-1-methoxypent-1-en-3-one
CID 10877086
4-Ethoxybut-3-EN-2-one
CID 12278950
(1E)-1-Methoxy-2-methyl-1-penten-3-one
CID 12532648
1,6-Diethoxy-1,5-hexadiene-3,4-dione
CID 15212973
2,5-Dimethyl-4-pyrone
CID 15688785
(E)-1-ethoxy-4-fluoropent-1-en-3-one
CID 88569129
3,5-Dimethyl-4H-pyran-4-one
CID 579951

Frequently Asked Questions

What is the IUPAC name of (1E)-1-methoxy-4-methylpenta-1,4-dien-3-one?
The IUPAC name of (1E)-1-methoxy-4-methylpenta-1,4-dien-3-one (CID 5367961) is (1E)-1-methoxy-4-methylpenta-1,4-dien-3-one.
What is the SMILES notation for (1E)-1-methoxy-4-methylpenta-1,4-dien-3-one?
The canonical SMILES for (1E)-1-methoxy-4-methylpenta-1,4-dien-3-one is C=C(C)C(=O)/C=C/OC.
What is the InChIKey of (1E)-1-methoxy-4-methylpenta-1,4-dien-3-one?
The InChIKey is QQCIZFHBHXYROV-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H10O2/c1-6(2)7(8)4-5-9-3/h4-5H,1H2,2-3H3/b5-4+.
What are the key properties of (1E)-1-methoxy-4-methylpenta-1,4-dien-3-one?
(1E)-1-methoxy-4-methylpenta-1,4-dien-3-one has a molecular weight of 126.15 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-methoxy-4-methylpenta-1,4-dien-3-one is sourced from PubChem (CID 5367961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).