2-cyclohex-3-en-1-yl-3-(hydroxymethyl)oxirane-2-carboxylic acid

C10H14O4 — CID 175236923

IUPAC2-cyclohex-3-en-1-yl-3-(hydroxymethyl)oxirane-2-carboxylic acid
SMILESO=C(O)C1(C2CC=CCC2)OC1CO
InChIInChI=1S/C10H14O4/c11-6-8-10(14-8,9(12)13)7-4-2-1-3-5-7/h1-2,7-8,11H,3-6H2,(H,12,13)
InChIKeyYGAVYOUOCCIHOI-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.56
Rot. Bonds3

About 2-cyclohex-3-en-1-yl-3-(hydroxymethyl)oxirane-2-carboxylic acid

2-cyclohex-3-en-1-yl-3-(hydroxymethyl)oxirane-2-carboxylic acid (PubChem CID 175236923) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-cyclohex-3-en-1-yl-3-(hydroxymethyl)oxirane-2-carboxylic acid.

Molecular Properties

Compound Name2-cyclohex-3-en-1-yl-3-(hydroxymethyl)oxirane-2-carboxylic acid
PubChem CID175236923
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-cyclohex-3-en-1-yl-3-(hydroxymethyl)oxirane-2-carboxylic acid
SMILESO=C(O)C1(C2CC=CCC2)OC1CO
InChIInChI=1S/C10H14O4/c11-6-8-10(14-8,9(12)13)7-4-2-1-3-5-7/h1-2,7-8,11H,3-6H2,(H,12,13)
InChIKeyYGAVYOUOCCIHOI-UHFFFAOYSA-N
XLogP0.56
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohex-3-en-1-ylcyclopropan-1-ol
CID 11240517
cyclohex-3-en-1-yl(methyl)carbamic acid
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CID 177407584
cyclohept-4-en-1-ylmethanol
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2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-2-yl]acetic acid
CID 54899519
1-cyclohex-3-en-1-yl-4-hydroxybutan-1-one
CID 89079848
2-(cyclohex-3-en-1-ylmethylamino)propanoic acid
CID 61499571
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
1-[(1R)-cyclohex-3-en-1-yl]ethanone
CID 15562643
4-(1-propylcyclohexyl)cyclohexene
CID 174517858
diethyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930380
bis[di(cyclohex-3-en-1-yl)methyl] butanedioate
CID 70611363

Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-3-en-1-yl-3-(hydroxymethyl)oxirane-2-carboxylic acid?
The IUPAC name of 2-cyclohex-3-en-1-yl-3-(hydroxymethyl)oxirane-2-carboxylic acid (CID 175236923) is 2-cyclohex-3-en-1-yl-3-(hydroxymethyl)oxirane-2-carboxylic acid.
What is the SMILES notation for 2-cyclohex-3-en-1-yl-3-(hydroxymethyl)oxirane-2-carboxylic acid?
The canonical SMILES for 2-cyclohex-3-en-1-yl-3-(hydroxymethyl)oxirane-2-carboxylic acid is O=C(O)C1(C2CC=CCC2)OC1CO.
What is the InChIKey of 2-cyclohex-3-en-1-yl-3-(hydroxymethyl)oxirane-2-carboxylic acid?
The InChIKey is YGAVYOUOCCIHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c11-6-8-10(14-8,9(12)13)7-4-2-1-3-5-7/h1-2,7-8,11H,3-6H2,(H,12,13).
What are the key properties of 2-cyclohex-3-en-1-yl-3-(hydroxymethyl)oxirane-2-carboxylic acid?
2-cyclohex-3-en-1-yl-3-(hydroxymethyl)oxirane-2-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-3-en-1-yl-3-(hydroxymethyl)oxirane-2-carboxylic acid is sourced from PubChem (CID 175236923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).