1-[1-(oxiran-2-yl)but-3-enyl]cyclohexane-1,2-dicarboxylic acid

C14H20O5 — CID 22446687

IUPAC1-[1-(oxiran-2-yl)but-3-enyl]cyclohexane-1,2-dicarboxylic acid
SMILESC=CCC(C1CO1)C1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C14H20O5/c1-2-5-9(11-8-19-11)14(13(17)18)7-4-3-6-10(14)12(15)16/h2,9-11H,1,3-8H2,(H,15,16)(H,17,18)
InChIKeyZTLVKPWDMRMNFE-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.92
Rot. Bonds6

About 1-[1-(oxiran-2-yl)but-3-enyl]cyclohexane-1,2-dicarboxylic acid

1-[1-(oxiran-2-yl)but-3-enyl]cyclohexane-1,2-dicarboxylic acid (PubChem CID 22446687) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-[1-(oxiran-2-yl)but-3-enyl]cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-[1-(oxiran-2-yl)but-3-enyl]cyclohexane-1,2-dicarboxylic acid
PubChem CID22446687
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name1-[1-(oxiran-2-yl)but-3-enyl]cyclohexane-1,2-dicarboxylic acid
SMILESC=CCC(C1CO1)C1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C14H20O5/c1-2-5-9(11-8-19-11)14(13(17)18)7-4-3-6-10(14)12(15)16/h2,9-11H,1,3-8H2,(H,15,16)(H,17,18)
InChIKeyZTLVKPWDMRMNFE-UHFFFAOYSA-N
XLogP1.92
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.92
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxiran-2-yl)but-3-enyl]cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1-[1-(oxiran-2-yl)but-3-enyl]cyclohexane-1,2-dicarboxylic acid (CID 22446687) is 1-[1-(oxiran-2-yl)but-3-enyl]cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-[1-(oxiran-2-yl)but-3-enyl]cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1-[1-(oxiran-2-yl)but-3-enyl]cyclohexane-1,2-dicarboxylic acid is C=CCC(C1CO1)C1(C(=O)O)CCCCC1C(=O)O.
What is the InChIKey of 1-[1-(oxiran-2-yl)but-3-enyl]cyclohexane-1,2-dicarboxylic acid?
The InChIKey is ZTLVKPWDMRMNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-2-5-9(11-8-19-11)14(13(17)18)7-4-3-6-10(14)12(15)16/h2,9-11H,1,3-8H2,(H,15,16)(H,17,18).
What are the key properties of 1-[1-(oxiran-2-yl)but-3-enyl]cyclohexane-1,2-dicarboxylic acid?
1-[1-(oxiran-2-yl)but-3-enyl]cyclohexane-1,2-dicarboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(oxiran-2-yl)but-3-enyl]cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 22446687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).