(1,4-dihydroxycyclopent-2-en-1-yl) acetate

C7H10O4 — CID 19431186

IUPAC(1,4-dihydroxycyclopent-2-en-1-yl) acetate
SMILESCC(=O)OC1(O)C=CC(O)C1
InChIInChI=1S/C7H10O4/c1-5(8)11-7(10)3-2-6(9)4-7/h2-3,6,9-10H,4H2,1H3
InChIKeyKPXPDORCDBEZOP-UHFFFAOYSA-N
MW158.15 g/mol
LogP-0.44
Rot. Bonds1

About (1,4-dihydroxycyclopent-2-en-1-yl) acetate

(1,4-dihydroxycyclopent-2-en-1-yl) acetate (PubChem CID 19431186) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (1,4-dihydroxycyclopent-2-en-1-yl) acetate.

Molecular Properties

Compound Name(1,4-dihydroxycyclopent-2-en-1-yl) acetate
PubChem CID19431186
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(1,4-dihydroxycyclopent-2-en-1-yl) acetate
SMILESCC(=O)OC1(O)C=CC(O)C1
InChIInChI=1S/C7H10O4/c1-5(8)11-7(10)3-2-6(9)4-7/h2-3,6,9-10H,4H2,1H3
InChIKeyKPXPDORCDBEZOP-UHFFFAOYSA-N
XLogP-0.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1,4-dihydroxycyclopent-2-en-1-yl) acetate?
The IUPAC name of (1,4-dihydroxycyclopent-2-en-1-yl) acetate (CID 19431186) is (1,4-dihydroxycyclopent-2-en-1-yl) acetate.
What is the SMILES notation for (1,4-dihydroxycyclopent-2-en-1-yl) acetate?
The canonical SMILES for (1,4-dihydroxycyclopent-2-en-1-yl) acetate is CC(=O)OC1(O)C=CC(O)C1.
What is the InChIKey of (1,4-dihydroxycyclopent-2-en-1-yl) acetate?
The InChIKey is KPXPDORCDBEZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-5(8)11-7(10)3-2-6(9)4-7/h2-3,6,9-10H,4H2,1H3.
What are the key properties of (1,4-dihydroxycyclopent-2-en-1-yl) acetate?
(1,4-dihydroxycyclopent-2-en-1-yl) acetate has a molecular weight of 158.15 g/mol, XLogP of -0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dihydroxycyclopent-2-en-1-yl) acetate is sourced from PubChem (CID 19431186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).