(E)-4-[(1R,2R,3R)-2-acetyl-3-methylcyclopropyl]but-3-en-2-one

C10H14O2 — CID 131239626

IUPAC(E)-4-[(1R,2R,3R)-2-acetyl-3-methylcyclopropyl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@@H]1[C@@H](C)[C@H]1C(C)=O
InChIInChI=1S/C10H14O2/c1-6(11)4-5-9-7(2)10(9)8(3)12/h4-5,7,9-10H,1-3H3/b5-4+/t7-,9-,10+/m1/s1
InChIKeyADNDAPRXIIPWCD-NRXAELRXSA-N
MW166.22 g/mol
LogP1.60
Rot. Bonds3

About (E)-4-[(1R,2R,3R)-2-acetyl-3-methylcyclopropyl]but-3-en-2-one

(E)-4-[(1R,2R,3R)-2-acetyl-3-methylcyclopropyl]but-3-en-2-one (PubChem CID 131239626) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (E)-4-[(1R,2R,3R)-2-acetyl-3-methylcyclopropyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(1R,2R,3R)-2-acetyl-3-methylcyclopropyl]but-3-en-2-one
PubChem CID131239626
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(E)-4-[(1R,2R,3R)-2-acetyl-3-methylcyclopropyl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@@H]1[C@@H](C)[C@H]1C(C)=O
InChIInChI=1S/C10H14O2/c1-6(11)4-5-9-7(2)10(9)8(3)12/h4-5,7,9-10H,1-3H3/b5-4+/t7-,9-,10+/m1/s1
InChIKeyADNDAPRXIIPWCD-NRXAELRXSA-N
XLogP1.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-[(1R,2R,3R)-2-acetyl-3-methylcyclopropyl]but-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-hex-3-ene-2,5-dione
CID 5363639
(E)-4-cyclopenta-2,4-dien-1-ylbut-3-en-2-one
CID 11986903
methyl (E)-3-[(2R,3S)-2-benzoyl-3-methylcyclopropyl]prop-2-enoate
CID 46220993
(E)-4-(4-methylpyrrolidin-2-yl)but-3-en-2-one
CID 177231116
(E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one
CID 130596270
cis-(1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylic acid
CID 57004186
1-(6-acetyl-2,5-dimethylcyclohex-3-en-1-yl)ethanone
CID 59435106
2,4-dimethylcyclobutane-1,3-dicarboxylic acid
CID 123455238
(3E,5Z,7E)-deca-3,5,7-triene-2,9-dione
CID 10749538
pent-3-en-2-one
CID 12248
4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one
CID 155254907
(E)-4-[(1R,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one
CID 102395529

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1R,2R,3R)-2-acetyl-3-methylcyclopropyl]but-3-en-2-one?
The IUPAC name of (E)-4-[(1R,2R,3R)-2-acetyl-3-methylcyclopropyl]but-3-en-2-one (CID 131239626) is (E)-4-[(1R,2R,3R)-2-acetyl-3-methylcyclopropyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[(1R,2R,3R)-2-acetyl-3-methylcyclopropyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[(1R,2R,3R)-2-acetyl-3-methylcyclopropyl]but-3-en-2-one is CC(=O)/C=C/[C@@H]1[C@@H](C)[C@H]1C(C)=O.
What is the InChIKey of (E)-4-[(1R,2R,3R)-2-acetyl-3-methylcyclopropyl]but-3-en-2-one?
The InChIKey is ADNDAPRXIIPWCD-NRXAELRXSA-N. The full InChI is InChI=1S/C10H14O2/c1-6(11)4-5-9-7(2)10(9)8(3)12/h4-5,7,9-10H,1-3H3/b5-4+/t7-,9-,10+/m1/s1.
What are the key properties of (E)-4-[(1R,2R,3R)-2-acetyl-3-methylcyclopropyl]but-3-en-2-one?
(E)-4-[(1R,2R,3R)-2-acetyl-3-methylcyclopropyl]but-3-en-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1R,2R,3R)-2-acetyl-3-methylcyclopropyl]but-3-en-2-one is sourced from PubChem (CID 131239626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).