5-oxopent-3-enyl cyclopropanecarboxylate

C9H12O3 — CID 57188762

IUPAC5-oxopent-3-enyl cyclopropanecarboxylate
SMILESO=CC=CCCOC(=O)C1CC1
InChIInChI=1S/C9H12O3/c10-6-2-1-3-7-12-9(11)8-4-5-8/h1-2,6,8H,3-5,7H2
InChIKeyPEFHREKXZVYKHG-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds5

About 5-oxopent-3-enyl cyclopropanecarboxylate

5-oxopent-3-enyl cyclopropanecarboxylate (PubChem CID 57188762) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 5-oxopent-3-enyl cyclopropanecarboxylate.

Molecular Properties

Compound Name5-oxopent-3-enyl cyclopropanecarboxylate
PubChem CID57188762
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name5-oxopent-3-enyl cyclopropanecarboxylate
SMILESO=CC=CCCOC(=O)C1CC1
InChIInChI=1S/C9H12O3/c10-6-2-1-3-7-12-9(11)8-4-5-8/h1-2,6,8H,3-5,7H2
InChIKeyPEFHREKXZVYKHG-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoroethyl cyclopropanecarboxylate
CID 130693210
4-methylpentyl cyclopropanecarboxylate
CID 550148
1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate
CID 66983850
bis(4-ethylhexyl) cyclohexane-1,4-dicarboxylate
CID 139559591
propyl 4-hydroxycyclohexane-1-carboxylate
CID 71338866
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
2-methylpropyl cyclopropanecarboxylate
CID 549520
4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 121346810
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
2-oxoethyl cyclobutanecarboxylate
CID 155591676
2-fluoroethyl cyclobutanecarboxylate
CID 45090053

Frequently Asked Questions

What is the IUPAC name of 5-oxopent-3-enyl cyclopropanecarboxylate?
The IUPAC name of 5-oxopent-3-enyl cyclopropanecarboxylate (CID 57188762) is 5-oxopent-3-enyl cyclopropanecarboxylate.
What is the SMILES notation for 5-oxopent-3-enyl cyclopropanecarboxylate?
The canonical SMILES for 5-oxopent-3-enyl cyclopropanecarboxylate is O=CC=CCCOC(=O)C1CC1.
What is the InChIKey of 5-oxopent-3-enyl cyclopropanecarboxylate?
The InChIKey is PEFHREKXZVYKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-6-2-1-3-7-12-9(11)8-4-5-8/h1-2,6,8H,3-5,7H2.
What are the key properties of 5-oxopent-3-enyl cyclopropanecarboxylate?
5-oxopent-3-enyl cyclopropanecarboxylate has a molecular weight of 168.19 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxopent-3-enyl cyclopropanecarboxylate is sourced from PubChem (CID 57188762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).