2,3-dihydroxy-6,7-dimethyl-4-propylnaphthalene-1-carboxylic acid

C16H18O4 — CID 10265351

IUPAC2,3-dihydroxy-6,7-dimethyl-4-propylnaphthalene-1-carboxylic acid
SMILESCCCc1c(O)c(O)c(C(=O)O)c2cc(C)c(C)cc12
InChIInChI=1S/C16H18O4/c1-4-5-10-11-6-8(2)9(3)7-12(11)13(16(19)20)15(18)14(10)17/h6-7,17-18H,4-5H2,1-3H3,(H,19,20)
InChIKeyQYDDTEVBIYQMGD-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.52
Rot. Bonds3

About 2,3-dihydroxy-6,7-dimethyl-4-propylnaphthalene-1-carboxylic acid

2,3-dihydroxy-6,7-dimethyl-4-propylnaphthalene-1-carboxylic acid (PubChem CID 10265351) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2,3-dihydroxy-6,7-dimethyl-4-propylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2,3-dihydroxy-6,7-dimethyl-4-propylnaphthalene-1-carboxylic acid
PubChem CID10265351
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name2,3-dihydroxy-6,7-dimethyl-4-propylnaphthalene-1-carboxylic acid
SMILESCCCc1c(O)c(O)c(C(=O)O)c2cc(C)c(C)cc12
InChIInChI=1S/C16H18O4/c1-4-5-10-11-6-8(2)9(3)7-12(11)13(16(19)20)15(18)14(10)17/h6-7,17-18H,4-5H2,1-3H3,(H,19,20)
InChIKeyQYDDTEVBIYQMGD-UHFFFAOYSA-N
XLogP3.52
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.52
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 2,3-dihydroxy-6,7-dimethyl-4-propylnaphthalene-1-carboxylic acid?
The IUPAC name of 2,3-dihydroxy-6,7-dimethyl-4-propylnaphthalene-1-carboxylic acid (CID 10265351) is 2,3-dihydroxy-6,7-dimethyl-4-propylnaphthalene-1-carboxylic acid.
What is the SMILES notation for 2,3-dihydroxy-6,7-dimethyl-4-propylnaphthalene-1-carboxylic acid?
The canonical SMILES for 2,3-dihydroxy-6,7-dimethyl-4-propylnaphthalene-1-carboxylic acid is CCCc1c(O)c(O)c(C(=O)O)c2cc(C)c(C)cc12.
What is the InChIKey of 2,3-dihydroxy-6,7-dimethyl-4-propylnaphthalene-1-carboxylic acid?
The InChIKey is QYDDTEVBIYQMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-4-5-10-11-6-8(2)9(3)7-12(11)13(16(19)20)15(18)14(10)17/h6-7,17-18H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 2,3-dihydroxy-6,7-dimethyl-4-propylnaphthalene-1-carboxylic acid?
2,3-dihydroxy-6,7-dimethyl-4-propylnaphthalene-1-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-6,7-dimethyl-4-propylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 10265351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).