1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene

C13H20O5 — CID 162125860

IUPAC1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene
SMILESC=CC.O=C(O)C1CCCCC1(C(=O)O)C1CO1
InChIInChI=1S/C10H14O5.C3H6/c11-8(12)6-3-1-2-4-10(6,9(13)14)7-5-15-7;1-3-2/h6-7H,1-5H2,(H,11,12)(H,13,14);3H,1H2,2H3
InChIKeyZIAAVNLHOAZOBK-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.92
Rot. Bonds3

About 1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene

1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene (PubChem CID 162125860) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene.

Molecular Properties

Compound Name1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene
PubChem CID162125860
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene
SMILESC=CC.O=C(O)C1CCCCC1(C(=O)O)C1CO1
InChIInChI=1S/C10H14O5.C3H6/c11-8(12)6-3-1-2-4-10(6,9(13)14)7-5-15-7;1-3-2/h6-7H,1-5H2,(H,11,12)(H,13,14);3H,1H2,2H3
InChIKeyZIAAVNLHOAZOBK-UHFFFAOYSA-N
XLogP1.92
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
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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Related Compounds

1-[1-(Oxiran-2-yl)but-3-enyl]cyclohexane-1,2-dicarboxylic acid
CID 22446687
1-(1-Prop-2-enoyloxyethyl)cyclohexane-1,2-dicarboxylic acid
CID 23026239
2-(Oxiran-2-ylmethoxycarbonyl)cyclohexane-1-carboxylic acid;prop-1-ene
CID 88469662
1-(2-Prop-1-enoxyethyl)cyclohexane-1,2-dicarboxylic acid
CID 150130556
1-(2-Prop-1-enoxypropyl)cyclohexane-1,2-dicarboxylic acid
CID 150955504
1-(1-Prop-2-enoyloxypropyl)cyclohexane-1,2-dicarboxylic acid
CID 156177259
1-Ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene
CID 157224386
2-Methylprop-1-ene;1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid
CID 159351957
1-(2-Methoxyethyl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene
CID 159439437
But-2-ene;1-(2-methoxyethyl)cyclohexane-1,2-dicarboxylic acid
CID 159521608
1-Ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene
CID 161510024
2-Ethenyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 172821375

Frequently Asked Questions

What is the IUPAC name of 1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene?
The IUPAC name of 1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene (CID 162125860) is 1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene.
What is the SMILES notation for 1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene?
The canonical SMILES for 1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene is C=CC.O=C(O)C1CCCCC1(C(=O)O)C1CO1.
What is the InChIKey of 1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene?
The InChIKey is ZIAAVNLHOAZOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5.C3H6/c11-8(12)6-3-1-2-4-10(6,9(13)14)7-5-15-7;1-3-2/h6-7H,1-5H2,(H,11,12)(H,13,14);3H,1H2,2H3.
What are the key properties of 1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene?
1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene has a molecular weight of 256.30 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene is sourced from PubChem (CID 162125860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).