4-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid

C22H22O4 — CID 70181898

IUPAC4-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid
SMILESCC1(C)CCCc2ccc(C(O)C#Cc3ccc(C(=O)O)c(O)c3)cc21
InChIInChI=1S/C22H22O4/c1-22(2)11-3-4-15-7-8-16(13-18(15)22)19(23)10-6-14-5-9-17(21(25)26)20(24)12-14/h5,7-9,12-13,19,23-24H,3-4,11H2,1-2H3,(H,25,26)
InChIKeyFGXOCSNKXPFMDN-UHFFFAOYSA-N
MW350.41 g/mol
LogP3.79
Rot. Bonds2

About 4-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid

4-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid (PubChem CID 70181898) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 4-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid
PubChem CID70181898
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name4-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid
SMILESCC1(C)CCCc2ccc(C(O)C#Cc3ccc(C(=O)O)c(O)c3)cc21
InChIInChI=1S/C22H22O4/c1-22(2)11-3-4-15-7-8-16(13-18(15)22)19(23)10-6-14-5-9-17(21(25)26)20(24)12-14/h5,7-9,12-13,19,23-24H,3-4,11H2,1-2H3,(H,25,26)
InChIKeyFGXOCSNKXPFMDN-UHFFFAOYSA-N
XLogP3.79
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid (CID 70181898) is 4-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid is CC1(C)CCCc2ccc(C(O)C#Cc3ccc(C(=O)O)c(O)c3)cc21.
What is the InChIKey of 4-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid?
The InChIKey is FGXOCSNKXPFMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-22(2)11-3-4-15-7-8-16(13-18(15)22)19(23)10-6-14-5-9-17(21(25)26)20(24)12-14/h5,7-9,12-13,19,23-24H,3-4,11H2,1-2H3,(H,25,26).
What are the key properties of 4-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid?
4-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid has a molecular weight of 350.41 g/mol, XLogP of 3.79, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 70181898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).