1-hydroxyprop-2-enyl cyclopentene-1-carboxylate

C9H12O3 — CID 67659830

IUPAC1-hydroxyprop-2-enyl cyclopentene-1-carboxylate
SMILESC=CC(O)OC(=O)C1=CCCC1
InChIInChI=1S/C9H12O3/c1-2-8(10)12-9(11)7-5-3-4-6-7/h2,5,8,10H,1,3-4,6H2
InChIKeyJKUPPNFYPFZQRR-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.14
Rot. Bonds3

About 1-hydroxyprop-2-enyl cyclopentene-1-carboxylate

1-hydroxyprop-2-enyl cyclopentene-1-carboxylate (PubChem CID 67659830) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-hydroxyprop-2-enyl cyclopentene-1-carboxylate.

Molecular Properties

Compound Name1-hydroxyprop-2-enyl cyclopentene-1-carboxylate
PubChem CID67659830
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-hydroxyprop-2-enyl cyclopentene-1-carboxylate
SMILESC=CC(O)OC(=O)C1=CCCC1
InChIInChI=1S/C9H12O3/c1-2-8(10)12-9(11)7-5-3-4-6-7/h2,5,8,10H,1,3-4,6H2
InChIKeyJKUPPNFYPFZQRR-UHFFFAOYSA-N
XLogP1.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxyprop-2-enyl cyclopentene-1-carboxylate?
The IUPAC name of 1-hydroxyprop-2-enyl cyclopentene-1-carboxylate (CID 67659830) is 1-hydroxyprop-2-enyl cyclopentene-1-carboxylate.
What is the SMILES notation for 1-hydroxyprop-2-enyl cyclopentene-1-carboxylate?
The canonical SMILES for 1-hydroxyprop-2-enyl cyclopentene-1-carboxylate is C=CC(O)OC(=O)C1=CCCC1.
What is the InChIKey of 1-hydroxyprop-2-enyl cyclopentene-1-carboxylate?
The InChIKey is JKUPPNFYPFZQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-8(10)12-9(11)7-5-3-4-6-7/h2,5,8,10H,1,3-4,6H2.
What are the key properties of 1-hydroxyprop-2-enyl cyclopentene-1-carboxylate?
1-hydroxyprop-2-enyl cyclopentene-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyprop-2-enyl cyclopentene-1-carboxylate is sourced from PubChem (CID 67659830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).