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

C16H26O5 — CID 157224386

IUPAC1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene
SMILESC=C(C)C.CCC1(C(=O)O)CCCCC1(C(=O)O)C1CO1
InChIInChI=1S/C12H18O5.C4H8/c1-2-11(9(13)14)5-3-4-6-12(11,10(15)16)8-7-17-8;1-4(2)3/h8H,2-7H2,1H3,(H,13,14)(H,15,16);1H2,2-3H3
InChIKeyATJHESNDBAZSJU-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.09
Rot. Bonds4

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

1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene (PubChem CID 157224386) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene.

Molecular Properties

Compound Name1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene
PubChem CID157224386
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene
SMILESC=C(C)C.CCC1(C(=O)O)CCCCC1(C(=O)O)C1CO1
InChIInChI=1S/C12H18O5.C4H8/c1-2-11(9(13)14)5-3-4-6-12(11,10(15)16)8-7-17-8;1-4(2)3/h8H,2-7H2,1H3,(H,13,14)(H,15,16);1H2,2-3H3
InChIKeyATJHESNDBAZSJU-UHFFFAOYSA-N
XLogP3.09
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.09
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-(3-Methoxypropyl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene
CID 158665318
1-(2-Ethoxyethyl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene
CID 159161427
2-Methylprop-1-ene;1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid
CID 159351957
1-(2-Methoxyethyl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene
CID 160954199
1-Ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene
CID 161510024
1-(Oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene
CID 162125860
1-(2-Methylprop-1-enyl)-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid
CID 177706688
1-Ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid
CID 157224387
1-(Oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid
CID 158191675

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene?
The IUPAC name of 1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene (CID 157224386) is 1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene.
What is the SMILES notation for 1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene?
The canonical SMILES for 1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene is C=C(C)C.CCC1(C(=O)O)CCCCC1(C(=O)O)C1CO1.
What is the InChIKey of 1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene?
The InChIKey is ATJHESNDBAZSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5.C4H8/c1-2-11(9(13)14)5-3-4-6-12(11,10(15)16)8-7-17-8;1-4(2)3/h8H,2-7H2,1H3,(H,13,14)(H,15,16);1H2,2-3H3.
What are the key properties of 1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene?
1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene has a molecular weight of 298.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene is sourced from PubChem (CID 157224386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).