3-(3-ethyloxiran-2-yl)-2-methyl-3-(1-methylcyclohexyl)oxirane-2-carboxylic acid

C15H24O4 — CID 87410081

IUPAC3-(3-ethyloxiran-2-yl)-2-methyl-3-(1-methylcyclohexyl)oxirane-2-carboxylic acid
SMILESCCC1OC1C1(C2(C)CCCCC2)OC1(C)C(=O)O
InChIInChI=1S/C15H24O4/c1-4-10-11(18-10)15(14(3,19-15)12(16)17)13(2)8-6-5-7-9-13/h10-11H,4-9H2,1-3H3,(H,16,17)
InChIKeyWCGBEPJUVKBWEN-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.75
Rot. Bonds4

About 3-(3-ethyloxiran-2-yl)-2-methyl-3-(1-methylcyclohexyl)oxirane-2-carboxylic acid

3-(3-ethyloxiran-2-yl)-2-methyl-3-(1-methylcyclohexyl)oxirane-2-carboxylic acid (PubChem CID 87410081) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 3-(3-ethyloxiran-2-yl)-2-methyl-3-(1-methylcyclohexyl)oxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-ethyloxiran-2-yl)-2-methyl-3-(1-methylcyclohexyl)oxirane-2-carboxylic acid
PubChem CID87410081
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name3-(3-ethyloxiran-2-yl)-2-methyl-3-(1-methylcyclohexyl)oxirane-2-carboxylic acid
SMILESCCC1OC1C1(C2(C)CCCCC2)OC1(C)C(=O)O
InChIInChI=1S/C15H24O4/c1-4-10-11(18-10)15(14(3,19-15)12(16)17)13(2)8-6-5-7-9-13/h10-11H,4-9H2,1-3H3,(H,16,17)
InChIKeyWCGBEPJUVKBWEN-UHFFFAOYSA-N
XLogP2.75
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.75
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

(1R*, 3S*)-3-acetoxymethyl-1-(1-S-ethyl-oxiranyl)-3-hydroxy-cyclohexanecarboxylic acid methyl ester
CID 11680989
ethyl (2R,3R)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]-2,3-dihydroxypropanoate
CID 139248479
ethyl (2S,3S)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]-2,3-dihydroxypropanoate
CID 139248482
(1R,4S,5R)-4-[(1S,2S)-1,2-dihydroxy-2-(hydroxymethyl)-3,3-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 18645656
6-Tert-butyl-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 18731785
2,3-Dihydroxy-2,3-bis[(3-methyloxiran-2-yl)methyl]butanedioic acid
CID 19003989
1,2-Bis(3-methyloxiran-2-yl)cyclohexane-1,2-dicarboxylic acid
CID 20266798
2-Hydroxy-4-(3-methyloxiran-2-yl)-3-[(3-methyloxiran-2-yl)methyl]butane-1,2,3-tricarboxylic acid
CID 20498224
2-Hydroxy-5-(oxiran-2-yl)-3-[2-(oxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid
CID 22105010
3-(2-Carboxyethyl)-2-cyclohexyloxirane-2-carboxylic acid
CID 22450147
2-Hydroxy-5-(3-undecyloxiran-2-yl)-3-[2-(3-undecyloxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid
CID 22597265
2-[1-Carboxy-2,2-dimethyl-1-(oxiran-2-yl)octoxy]-3,3-dimethyl-2-(oxiran-2-yl)nonanoic acid
CID 23040980

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyloxiran-2-yl)-2-methyl-3-(1-methylcyclohexyl)oxirane-2-carboxylic acid?
The IUPAC name of 3-(3-ethyloxiran-2-yl)-2-methyl-3-(1-methylcyclohexyl)oxirane-2-carboxylic acid (CID 87410081) is 3-(3-ethyloxiran-2-yl)-2-methyl-3-(1-methylcyclohexyl)oxirane-2-carboxylic acid.
What is the SMILES notation for 3-(3-ethyloxiran-2-yl)-2-methyl-3-(1-methylcyclohexyl)oxirane-2-carboxylic acid?
The canonical SMILES for 3-(3-ethyloxiran-2-yl)-2-methyl-3-(1-methylcyclohexyl)oxirane-2-carboxylic acid is CCC1OC1C1(C2(C)CCCCC2)OC1(C)C(=O)O.
What is the InChIKey of 3-(3-ethyloxiran-2-yl)-2-methyl-3-(1-methylcyclohexyl)oxirane-2-carboxylic acid?
The InChIKey is WCGBEPJUVKBWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-4-10-11(18-10)15(14(3,19-15)12(16)17)13(2)8-6-5-7-9-13/h10-11H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 3-(3-ethyloxiran-2-yl)-2-methyl-3-(1-methylcyclohexyl)oxirane-2-carboxylic acid?
3-(3-ethyloxiran-2-yl)-2-methyl-3-(1-methylcyclohexyl)oxirane-2-carboxylic acid has a molecular weight of 268.35 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyloxiran-2-yl)-2-methyl-3-(1-methylcyclohexyl)oxirane-2-carboxylic acid is sourced from PubChem (CID 87410081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).