methyl 2-(1,2-dihydroxyethyl)cyclopent-3-ene-1-carboxylate

C9H14O4 — CID 170901196

IUPACmethyl 2-(1,2-dihydroxyethyl)cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=CC1C(O)CO
InChIInChI=1S/C9H14O4/c1-13-9(12)7-4-2-3-6(7)8(11)5-10/h2-3,6-8,10-11H,4-5H2,1H3
InChIKeyBRYWHRHTIKLUNW-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.30
Rot. Bonds3

About methyl 2-(1,2-dihydroxyethyl)cyclopent-3-ene-1-carboxylate

methyl 2-(1,2-dihydroxyethyl)cyclopent-3-ene-1-carboxylate (PubChem CID 170901196) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 2-(1,2-dihydroxyethyl)cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,2-dihydroxyethyl)cyclopent-3-ene-1-carboxylate
PubChem CID170901196
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 2-(1,2-dihydroxyethyl)cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=CC1C(O)CO
InChIInChI=1S/C9H14O4/c1-13-9(12)7-4-2-3-6(7)8(11)5-10/h2-3,6-8,10-11H,4-5H2,1H3
InChIKeyBRYWHRHTIKLUNW-UHFFFAOYSA-N
XLogP-0.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2-dihydroxyethyl)cyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl 2-(1,2-dihydroxyethyl)cyclopent-3-ene-1-carboxylate (CID 170901196) is methyl 2-(1,2-dihydroxyethyl)cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl 2-(1,2-dihydroxyethyl)cyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl 2-(1,2-dihydroxyethyl)cyclopent-3-ene-1-carboxylate is COC(=O)C1CC=CC1C(O)CO.
What is the InChIKey of methyl 2-(1,2-dihydroxyethyl)cyclopent-3-ene-1-carboxylate?
The InChIKey is BRYWHRHTIKLUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-13-9(12)7-4-2-3-6(7)8(11)5-10/h2-3,6-8,10-11H,4-5H2,1H3.
What are the key properties of methyl 2-(1,2-dihydroxyethyl)cyclopent-3-ene-1-carboxylate?
methyl 2-(1,2-dihydroxyethyl)cyclopent-3-ene-1-carboxylate has a molecular weight of 186.21 g/mol, XLogP of -0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2-dihydroxyethyl)cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 170901196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).