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

C14H22O5 — CID 159351957

IUPAC2-methylprop-1-ene;1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid
SMILESC=C(C)C.O=C(O)C1CCCCC1(C(=O)O)C1CO1
InChIInChI=1S/C10H14O5.C4H8/c11-8(12)6-3-1-2-4-10(6,9(13)14)7-5-15-7;1-4(2)3/h6-7H,1-5H2,(H,11,12)(H,13,14);1H2,2-3H3
InChIKeyLHKZJSMJLBOYAE-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.31
Rot. Bonds3

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

2-methylprop-1-ene;1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 159351957) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-methylprop-1-ene;1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name2-methylprop-1-ene;1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid
PubChem CID159351957
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name2-methylprop-1-ene;1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid
SMILESC=C(C)C.O=C(O)C1CCCCC1(C(=O)O)C1CO1
InChIInChI=1S/C10H14O5.C4H8/c11-8(12)6-3-1-2-4-10(6,9(13)14)7-5-15-7;1-4(2)3/h6-7H,1-5H2,(H,11,12)(H,13,14);1H2,2-3H3
InChIKeyLHKZJSMJLBOYAE-UHFFFAOYSA-N
XLogP2.31
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.31
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-(2-Methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid
CID 18690220
1-[2-(2-Methylprop-1-enoxy)ethyl]cyclohexane-1,2-dicarboxylic acid
CID 149640295
1-Ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene
CID 157224386
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
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-[1-(2-Methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid
CID 175337925
1-(1-Prop-2-enoxyethyl)cyclohexane-1,2-dicarboxylic acid
CID 175429679
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

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-1-ene;1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 2-methylprop-1-ene;1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid (CID 159351957) is 2-methylprop-1-ene;1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 2-methylprop-1-ene;1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 2-methylprop-1-ene;1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid is C=C(C)C.O=C(O)C1CCCCC1(C(=O)O)C1CO1.
What is the InChIKey of 2-methylprop-1-ene;1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is LHKZJSMJLBOYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5.C4H8/c11-8(12)6-3-1-2-4-10(6,9(13)14)7-5-15-7;1-4(2)3/h6-7H,1-5H2,(H,11,12)(H,13,14);1H2,2-3H3.
What are the key properties of 2-methylprop-1-ene;1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid?
2-methylprop-1-ene;1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 270.32 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-1-ene;1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 159351957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).