2-cyclohexyl-5,6-dihydroxy-3-methylbenzoic acid

C14H18O4 — CID 87860561

IUPAC2-cyclohexyl-5,6-dihydroxy-3-methylbenzoic acid
SMILESCc1cc(O)c(O)c(C(=O)O)c1C1CCCCC1
InChIInChI=1S/C14H18O4/c1-8-7-10(15)13(16)12(14(17)18)11(8)9-5-3-2-4-6-9/h7,9,15-16H,2-6H2,1H3,(H,17,18)
InChIKeyHAOGBKWVOWVDDO-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.15
Rot. Bonds2

About 2-cyclohexyl-5,6-dihydroxy-3-methylbenzoic acid

2-cyclohexyl-5,6-dihydroxy-3-methylbenzoic acid (PubChem CID 87860561) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-cyclohexyl-5,6-dihydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name2-cyclohexyl-5,6-dihydroxy-3-methylbenzoic acid
PubChem CID87860561
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-cyclohexyl-5,6-dihydroxy-3-methylbenzoic acid
SMILESCc1cc(O)c(O)c(C(=O)O)c1C1CCCCC1
InChIInChI=1S/C14H18O4/c1-8-7-10(15)13(16)12(14(17)18)11(8)9-5-3-2-4-6-9/h7,9,15-16H,2-6H2,1H3,(H,17,18)
InChIKeyHAOGBKWVOWVDDO-UHFFFAOYSA-N
XLogP3.15
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5,6-dihydroxy-3-methylbenzoic acid?
The IUPAC name of 2-cyclohexyl-5,6-dihydroxy-3-methylbenzoic acid (CID 87860561) is 2-cyclohexyl-5,6-dihydroxy-3-methylbenzoic acid.
What is the SMILES notation for 2-cyclohexyl-5,6-dihydroxy-3-methylbenzoic acid?
The canonical SMILES for 2-cyclohexyl-5,6-dihydroxy-3-methylbenzoic acid is Cc1cc(O)c(O)c(C(=O)O)c1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-5,6-dihydroxy-3-methylbenzoic acid?
The InChIKey is HAOGBKWVOWVDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-8-7-10(15)13(16)12(14(17)18)11(8)9-5-3-2-4-6-9/h7,9,15-16H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-cyclohexyl-5,6-dihydroxy-3-methylbenzoic acid?
2-cyclohexyl-5,6-dihydroxy-3-methylbenzoic acid has a molecular weight of 250.29 g/mol, XLogP of 3.15, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5,6-dihydroxy-3-methylbenzoic acid is sourced from PubChem (CID 87860561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).