1,2-bis[4-(3-ethyloxiran-2-yl)butyl]cyclohexane-1,2-dicarboxylic acid

C24H40O6 — CID 22104985

IUPAC1,2-bis[4-(3-ethyloxiran-2-yl)butyl]cyclohexane-1,2-dicarboxylic acid
SMILESCCC1OC1CCCCC1(C(=O)O)CCCCC1(CCCCC1OC1CC)C(=O)O
InChIInChI=1S/C24H40O6/c1-3-17-19(29-17)11-5-7-13-23(21(25)26)15-9-10-16-24(23,22(27)28)14-8-6-12-20-18(4-2)30-20/h17-20H,3-16H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyYETOYOMGFYIHAR-UHFFFAOYSA-N
MW424.58 g/mol
LogP5.18
Rot. Bonds14

About 1,2-bis[4-(3-ethyloxiran-2-yl)butyl]cyclohexane-1,2-dicarboxylic acid

1,2-bis[4-(3-ethyloxiran-2-yl)butyl]cyclohexane-1,2-dicarboxylic acid (PubChem CID 22104985) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is 1,2-bis[4-(3-ethyloxiran-2-yl)butyl]cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1,2-bis[4-(3-ethyloxiran-2-yl)butyl]cyclohexane-1,2-dicarboxylic acid
PubChem CID22104985
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Name1,2-bis[4-(3-ethyloxiran-2-yl)butyl]cyclohexane-1,2-dicarboxylic acid
SMILESCCC1OC1CCCCC1(C(=O)O)CCCCC1(CCCCC1OC1CC)C(=O)O
InChIInChI=1S/C24H40O6/c1-3-17-19(29-17)11-5-7-13-23(21(25)26)15-9-10-16-24(23,22(27)28)14-8-6-12-20-18(4-2)30-20/h17-20H,3-16H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyYETOYOMGFYIHAR-UHFFFAOYSA-N
XLogP5.18
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[4-(3-ethyloxiran-2-yl)butyl]cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1,2-bis[4-(3-ethyloxiran-2-yl)butyl]cyclohexane-1,2-dicarboxylic acid (CID 22104985) is 1,2-bis[4-(3-ethyloxiran-2-yl)butyl]cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1,2-bis[4-(3-ethyloxiran-2-yl)butyl]cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1,2-bis[4-(3-ethyloxiran-2-yl)butyl]cyclohexane-1,2-dicarboxylic acid is CCC1OC1CCCCC1(C(=O)O)CCCCC1(CCCCC1OC1CC)C(=O)O.
What is the InChIKey of 1,2-bis[4-(3-ethyloxiran-2-yl)butyl]cyclohexane-1,2-dicarboxylic acid?
The InChIKey is YETOYOMGFYIHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O6/c1-3-17-19(29-17)11-5-7-13-23(21(25)26)15-9-10-16-24(23,22(27)28)14-8-6-12-20-18(4-2)30-20/h17-20H,3-16H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 1,2-bis[4-(3-ethyloxiran-2-yl)butyl]cyclohexane-1,2-dicarboxylic acid?
1,2-bis[4-(3-ethyloxiran-2-yl)butyl]cyclohexane-1,2-dicarboxylic acid has a molecular weight of 424.58 g/mol, XLogP of 5.18, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[4-(3-ethyloxiran-2-yl)butyl]cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 22104985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).