3-methoxycarbonylcyclohexene-1,2-dicarboxylic acid

C10H12O6 — CID 57311461

IUPAC3-methoxycarbonylcyclohexene-1,2-dicarboxylic acid
SMILESCOC(=O)C1CCCC(C(=O)O)=C1C(=O)O
InChIInChI=1S/C10H12O6/c1-16-10(15)6-4-2-3-5(8(11)12)7(6)9(13)14/h6H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyUERIUELBMUTIHA-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.43
Rot. Bonds3

About 3-methoxycarbonylcyclohexene-1,2-dicarboxylic acid

3-methoxycarbonylcyclohexene-1,2-dicarboxylic acid (PubChem CID 57311461) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is 3-methoxycarbonylcyclohexene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonylcyclohexene-1,2-dicarboxylic acid
PubChem CID57311461
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name3-methoxycarbonylcyclohexene-1,2-dicarboxylic acid
SMILESCOC(=O)C1CCCC(C(=O)O)=C1C(=O)O
InChIInChI=1S/C10H12O6/c1-16-10(15)6-4-2-3-5(8(11)12)7(6)9(13)14/h6H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyUERIUELBMUTIHA-UHFFFAOYSA-N
XLogP0.43
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonylcyclohexene-1,2-dicarboxylic acid?
The IUPAC name of 3-methoxycarbonylcyclohexene-1,2-dicarboxylic acid (CID 57311461) is 3-methoxycarbonylcyclohexene-1,2-dicarboxylic acid.
What is the SMILES notation for 3-methoxycarbonylcyclohexene-1,2-dicarboxylic acid?
The canonical SMILES for 3-methoxycarbonylcyclohexene-1,2-dicarboxylic acid is COC(=O)C1CCCC(C(=O)O)=C1C(=O)O.
What is the InChIKey of 3-methoxycarbonylcyclohexene-1,2-dicarboxylic acid?
The InChIKey is UERIUELBMUTIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-16-10(15)6-4-2-3-5(8(11)12)7(6)9(13)14/h6H,2-4H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-methoxycarbonylcyclohexene-1,2-dicarboxylic acid?
3-methoxycarbonylcyclohexene-1,2-dicarboxylic acid has a molecular weight of 228.20 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonylcyclohexene-1,2-dicarboxylic acid is sourced from PubChem (CID 57311461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).