(3E)-3-(cyclopropylmethylidene)pent-4-yn-2-one

C9H10O — CID 129223453

IUPAC(3E)-3-(cyclopropylmethylidene)pent-4-yn-2-one
SMILESC#C/C(=C\C1CC1)C(C)=O
InChIInChI=1S/C9H10O/c1-3-9(7(2)10)6-8-4-5-8/h1,6,8H,4-5H2,2H3/b9-6+
InChIKeyFBHKGMSOGALMAI-RMKNXTFCSA-N
MW134.18 g/mol
LogP1.54
Rot. Bonds2

About (3E)-3-(cyclopropylmethylidene)pent-4-yn-2-one

(3E)-3-(cyclopropylmethylidene)pent-4-yn-2-one (PubChem CID 129223453) has the molecular formula C9H10O and a molecular weight of 134.18 g/mol. Its IUPAC name is (3E)-3-(cyclopropylmethylidene)pent-4-yn-2-one.

Molecular Properties

Compound Name(3E)-3-(cyclopropylmethylidene)pent-4-yn-2-one
PubChem CID129223453
Molecular FormulaC9H10O
Molecular Weight134.18 g/mol
Exact Mass134.07
IUPAC Name(3E)-3-(cyclopropylmethylidene)pent-4-yn-2-one
SMILESC#C/C(=C\C1CC1)C(C)=O
InChIInChI=1S/C9H10O/c1-3-9(7(2)10)6-8-4-5-8/h1,6,8H,4-5H2,2H3/b9-6+
InChIKeyFBHKGMSOGALMAI-RMKNXTFCSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3E)-3-(cyclopropylmethylidene)pent-4-yn-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-carboxyprop-1-enyl)cyclohexane-1-carboxylic acid
CID 66772843
sodium 3-cyclopropyl-2-methylprop-2-enoate
CID 175580968
(E)-N-tert-butyl-2-cyano-3-cyclopropylprop-2-enamide
CID 176757814
(E)-1-cyclopropylprop-1-en-2-amine
CID 147966539
(Z)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 118234163
(E)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 146681972
2-methyl-3-(4-sulfanylcyclohexyl)prop-2-enamide
CID 87651803
(Z)-3-(4-tert-butylcyclohexyl)-2-methylprop-2-enoic acid
CID 20611019
(E)-2-chloro-3-cyclopropylprop-2-enoic acid
CID 129220428
(Z)-3-cyclopropyl-2-(4-sulfanylpiperazine-1-carbonyl)prop-2-enenitrile
CID 167091645
1,3-bis(2-methylprop-1-enyl)cyclopentane;butan-2-one
CID 159405315
methyl 3-cyclopropyl-2-fluoroprop-2-enoate
CID 67848628

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(cyclopropylmethylidene)pent-4-yn-2-one?
The IUPAC name of (3E)-3-(cyclopropylmethylidene)pent-4-yn-2-one (CID 129223453) is (3E)-3-(cyclopropylmethylidene)pent-4-yn-2-one.
What is the SMILES notation for (3E)-3-(cyclopropylmethylidene)pent-4-yn-2-one?
The canonical SMILES for (3E)-3-(cyclopropylmethylidene)pent-4-yn-2-one is C#C/C(=C\C1CC1)C(C)=O.
What is the InChIKey of (3E)-3-(cyclopropylmethylidene)pent-4-yn-2-one?
The InChIKey is FBHKGMSOGALMAI-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H10O/c1-3-9(7(2)10)6-8-4-5-8/h1,6,8H,4-5H2,2H3/b9-6+.
What are the key properties of (3E)-3-(cyclopropylmethylidene)pent-4-yn-2-one?
(3E)-3-(cyclopropylmethylidene)pent-4-yn-2-one has a molecular weight of 134.18 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(cyclopropylmethylidene)pent-4-yn-2-one is sourced from PubChem (CID 129223453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).