(3E)-3-(methoxymethylidene)pent-4-en-2-one

C7H10O2 — CID 71507795

IUPAC(3E)-3-(methoxymethylidene)pent-4-en-2-one
SMILESC=C/C(=C\OC)C(C)=O
InChIInChI=1S/C7H10O2/c1-4-7(5-9-3)6(2)8/h4-5H,1H2,2-3H3/b7-5+
InChIKeyOFNSOVICGMSWIB-FNORWQNLSA-N
MW126.15 g/mol
LogP1.29
Rot. Bonds3

About (3E)-3-(methoxymethylidene)pent-4-en-2-one

(3E)-3-(methoxymethylidene)pent-4-en-2-one (PubChem CID 71507795) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is (3E)-3-(methoxymethylidene)pent-4-en-2-one.

Molecular Properties

Compound Name(3E)-3-(methoxymethylidene)pent-4-en-2-one
PubChem CID71507795
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name(3E)-3-(methoxymethylidene)pent-4-en-2-one
SMILESC=C/C(=C\OC)C(C)=O
InChIInChI=1S/C7H10O2/c1-4-7(5-9-3)6(2)8/h4-5H,1H2,2-3H3/b7-5+
InChIKeyOFNSOVICGMSWIB-FNORWQNLSA-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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-2-methylbuta-1,3-diene
CID 54143259
(3E,5Z)-3-ethenylocta-3,5,7-trien-2-one
CID 129142506
ethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one
CID 169155574
(E)-3-ethenyl-5-(methylamino)pent-3-en-2-one
CID 143379688
(3E,5E)-3-ethenyl-6-ethoxyhepta-3,5-dien-2-one
CID 89136011
methoxymethane;prop-2-enoic acid
CID 22665045
3-methoxy-2-methylprop-2-enoic acid;2-methylprop-2-enoic acid
CID 160866094
(E)-3-ethenyl-5-ethyliminopent-3-en-2-one
CID 89374290
(E)-3-ethenylnon-3-en-2-one
CID 24976667
tris(but-3-en-2-one);tungsten
CID 54606302
but-3-en-2-one;hydrochloride
CID 172746503
1-methoxy-2-methylprop-1-ene
CID 551188

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(methoxymethylidene)pent-4-en-2-one?
The IUPAC name of (3E)-3-(methoxymethylidene)pent-4-en-2-one (CID 71507795) is (3E)-3-(methoxymethylidene)pent-4-en-2-one.
What is the SMILES notation for (3E)-3-(methoxymethylidene)pent-4-en-2-one?
The canonical SMILES for (3E)-3-(methoxymethylidene)pent-4-en-2-one is C=C/C(=C\OC)C(C)=O.
What is the InChIKey of (3E)-3-(methoxymethylidene)pent-4-en-2-one?
The InChIKey is OFNSOVICGMSWIB-FNORWQNLSA-N. The full InChI is InChI=1S/C7H10O2/c1-4-7(5-9-3)6(2)8/h4-5H,1H2,2-3H3/b7-5+.
What are the key properties of (3E)-3-(methoxymethylidene)pent-4-en-2-one?
(3E)-3-(methoxymethylidene)pent-4-en-2-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 (3E)-3-(methoxymethylidene)pent-4-en-2-one is sourced from PubChem (CID 71507795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).