2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid

C15H16O4 — CID 10515479

IUPAC2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid
SMILESCCCc1c(O)c(O)c(C(=O)O)c2ccc(C)cc12
InChIInChI=1S/C15H16O4/c1-3-4-10-11-7-8(2)5-6-9(11)12(15(18)19)14(17)13(10)16/h5-7,16-17H,3-4H2,1-2H3,(H,18,19)
InChIKeyHJMYCPSZGDHIRL-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.21
Rot. Bonds3

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

2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid (PubChem CID 10515479) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid
PubChem CID10515479
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid
SMILESCCCc1c(O)c(O)c(C(=O)O)c2ccc(C)cc12
InChIInChI=1S/C15H16O4/c1-3-4-10-11-7-8(2)5-6-9(11)12(15(18)19)14(17)13(10)16/h5-7,16-17H,3-4H2,1-2H3,(H,18,19)
InChIKeyHJMYCPSZGDHIRL-UHFFFAOYSA-N
XLogP3.21
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.21
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-methyl-4-propylnaphthalene-1-carboxylic acid?
The IUPAC name of 2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid (CID 10515479) is 2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid.
What is the SMILES notation for 2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid?
The canonical SMILES for 2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid is CCCc1c(O)c(O)c(C(=O)O)c2ccc(C)cc12.
What is the InChIKey of 2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid?
The InChIKey is HJMYCPSZGDHIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-3-4-10-11-7-8(2)5-6-9(11)12(15(18)19)14(17)13(10)16/h5-7,16-17H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid?
2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 3.21, 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-methyl-4-propylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 10515479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).