5,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid

C13H18O4 — CID 54055085

IUPAC5,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=CCCC(CC2CO2)(CC2CO2)C1
InChIInChI=1S/C13H18O4/c14-12(15)9-2-1-3-13(4-9,5-10-7-16-10)6-11-8-17-11/h2,10-11H,1,3-8H2,(H,14,15)
InChIKeyLVRDKZQRFDRRCT-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.75
Rot. Bonds5

About 5,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid

5,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid (PubChem CID 54055085) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 5,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name5,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid
PubChem CID54055085
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name5,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=CCCC(CC2CO2)(CC2CO2)C1
InChIInChI=1S/C13H18O4/c14-12(15)9-2-1-3-13(4-9,5-10-7-16-10)6-11-8-17-11/h2,10-11H,1,3-8H2,(H,14,15)
InChIKeyLVRDKZQRFDRRCT-UHFFFAOYSA-N
XLogP1.75
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid
CID 21217150
2-Methylidene-4-(oxiran-2-yl)-3,3-bis(oxiran-2-ylmethyl)butanoic acid
CID 54284023
2-Methyl-6-(oxiran-2-yl)-5-(oxiran-2-ylmethyl)hex-2-enoic acid
CID 57129284
2-Methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid
CID 57302217
5-[2-Carboxy-4-(oxiran-2-yl)but-1-enyl]-5-methylcyclopentene-1-carboxylic acid
CID 87112076
4,5-Bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid
CID 87396316
2-Methyl-7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid
CID 87785055
7-Methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid
CID 87992310
(E)-2,4-dimethyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid
CID 88001865
2-Methylidene-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentanoic acid
CID 88001873
3-(Oxiran-2-ylmethyl)-4-prop-2-enylcyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 88413282
4-(1-Carboxyethenyl)-2-methyl-4-(oxiran-2-ylmethyl)-6-pentylhepta-2,5-dienedioic acid
CID 88420674

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid?
The IUPAC name of 5,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid (CID 54055085) is 5,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for 5,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid?
The canonical SMILES for 5,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid is O=C(O)C1=CCCC(CC2CO2)(CC2CO2)C1.
What is the InChIKey of 5,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid?
The InChIKey is LVRDKZQRFDRRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c14-12(15)9-2-1-3-13(4-9,5-10-7-16-10)6-11-8-17-11/h2,10-11H,1,3-8H2,(H,14,15).
What are the key properties of 5,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid?
5,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid has a molecular weight of 238.28 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 54055085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).