3-methyl-5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid

C10H14O3 — CID 54313111

IUPAC3-methyl-5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid
SMILESCC1C=C(C(=O)O)C(CC2CO2)C1
InChIInChI=1S/C10H14O3/c1-6-2-7(4-8-5-13-8)9(3-6)10(11)12/h3,6-8H,2,4-5H2,1H3,(H,11,12)
InChIKeySMGWPHNJMBKBHQ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.44
Rot. Bonds3

About 3-methyl-5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid

3-methyl-5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid (PubChem CID 54313111) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-methyl-5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid
PubChem CID54313111
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3-methyl-5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid
SMILESCC1C=C(C(=O)O)C(CC2CO2)C1
InChIInChI=1S/C10H14O3/c1-6-2-7(4-8-5-13-8)9(3-6)10(11)12/h3,6-8H,2,4-5H2,1H3,(H,11,12)
InChIKeySMGWPHNJMBKBHQ-UHFFFAOYSA-N
XLogP1.44
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid?
The IUPAC name of 3-methyl-5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid (CID 54313111) is 3-methyl-5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid?
The canonical SMILES for 3-methyl-5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid is CC1C=C(C(=O)O)C(CC2CO2)C1.
What is the InChIKey of 3-methyl-5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid?
The InChIKey is SMGWPHNJMBKBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-2-7(4-8-5-13-8)9(3-6)10(11)12/h3,6-8H,2,4-5H2,1H3,(H,11,12).
What are the key properties of 3-methyl-5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid?
3-methyl-5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid is sourced from PubChem (CID 54313111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).