3-benzyl-1-methoxy-6-methylcyclohex-4-ene-1,3-dicarboxylic acid

C17H20O5 — CID 151027299

IUPAC3-benzyl-1-methoxy-6-methylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCOC1(C(=O)O)CC(Cc2ccccc2)(C(=O)O)C=CC1C
InChIInChI=1S/C17H20O5/c1-12-8-9-16(14(18)19,10-13-6-4-3-5-7-13)11-17(12,22-2)15(20)21/h3-9,12H,10-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyLZHVWAUDRWESHG-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.37
Rot. Bonds5

About 3-benzyl-1-methoxy-6-methylcyclohex-4-ene-1,3-dicarboxylic acid

3-benzyl-1-methoxy-6-methylcyclohex-4-ene-1,3-dicarboxylic acid (PubChem CID 151027299) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is 3-benzyl-1-methoxy-6-methylcyclohex-4-ene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-benzyl-1-methoxy-6-methylcyclohex-4-ene-1,3-dicarboxylic acid
PubChem CID151027299
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name3-benzyl-1-methoxy-6-methylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCOC1(C(=O)O)CC(Cc2ccccc2)(C(=O)O)C=CC1C
InChIInChI=1S/C17H20O5/c1-12-8-9-16(14(18)19,10-13-6-4-3-5-7-13)11-17(12,22-2)15(20)21/h3-9,12H,10-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyLZHVWAUDRWESHG-UHFFFAOYSA-N
XLogP2.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-methoxy-6-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The IUPAC name of 3-benzyl-1-methoxy-6-methylcyclohex-4-ene-1,3-dicarboxylic acid (CID 151027299) is 3-benzyl-1-methoxy-6-methylcyclohex-4-ene-1,3-dicarboxylic acid.
What is the SMILES notation for 3-benzyl-1-methoxy-6-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The canonical SMILES for 3-benzyl-1-methoxy-6-methylcyclohex-4-ene-1,3-dicarboxylic acid is COC1(C(=O)O)CC(Cc2ccccc2)(C(=O)O)C=CC1C.
What is the InChIKey of 3-benzyl-1-methoxy-6-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The InChIKey is LZHVWAUDRWESHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-12-8-9-16(14(18)19,10-13-6-4-3-5-7-13)11-17(12,22-2)15(20)21/h3-9,12H,10-11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-benzyl-1-methoxy-6-methylcyclohex-4-ene-1,3-dicarboxylic acid?
3-benzyl-1-methoxy-6-methylcyclohex-4-ene-1,3-dicarboxylic acid has a molecular weight of 304.34 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-methoxy-6-methylcyclohex-4-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 151027299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).