5-[(4-chlorophenyl)-hydroxymethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C16H15ClO5 — CID 150288326

IUPAC5-[(4-chlorophenyl)-hydroxymethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=C(C(O)c2ccc(Cl)cc2)C=C(C(=O)O)C1
InChIInChI=1S/C16H15ClO5/c1-16(15(21)22)7-10(6-11(8-16)14(19)20)13(18)9-2-4-12(17)5-3-9/h2-7,13,18H,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyGHAXLEDWIILAGU-UHFFFAOYSA-N
MW322.74 g/mol
LogP2.81
Rot. Bonds4

About 5-[(4-chlorophenyl)-hydroxymethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

5-[(4-chlorophenyl)-hydroxymethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150288326) has the molecular formula C16H15ClO5 and a molecular weight of 322.74 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)-hydroxymethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)-hydroxymethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150288326
Molecular FormulaC16H15ClO5
Molecular Weight322.74 g/mol
Exact Mass322.06
IUPAC Name5-[(4-chlorophenyl)-hydroxymethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=C(C(O)c2ccc(Cl)cc2)C=C(C(=O)O)C1
InChIInChI=1S/C16H15ClO5/c1-16(15(21)22)7-10(6-11(8-16)14(19)20)13(18)9-2-4-12(17)5-3-9/h2-7,13,18H,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyGHAXLEDWIILAGU-UHFFFAOYSA-N
XLogP2.81
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)-hydroxymethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(4-chlorophenyl)-hydroxymethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150288326) is 5-[(4-chlorophenyl)-hydroxymethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)-hydroxymethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(4-chlorophenyl)-hydroxymethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=C(C(O)c2ccc(Cl)cc2)C=C(C(=O)O)C1.
What is the InChIKey of 5-[(4-chlorophenyl)-hydroxymethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is GHAXLEDWIILAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO5/c1-16(15(21)22)7-10(6-11(8-16)14(19)20)13(18)9-2-4-12(17)5-3-9/h2-7,13,18H,8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-[(4-chlorophenyl)-hydroxymethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
5-[(4-chlorophenyl)-hydroxymethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 322.74 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)-hydroxymethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150288326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).