2-hydroxy-3-triacontoxybenzoic acid

C37H66O4 — CID 70421879

IUPAC2-hydroxy-3-triacontoxybenzoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1cccc(C(=O)O)c1O
InChIInChI=1S/C37H66O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-41-35-32-30-31-34(36(35)38)37(39)40/h30-32,38H,2-29,33H2,1H3,(H,39,40)
InChIKeyGXSOZMWNGLYBNN-UHFFFAOYSA-N
MW574.93 g/mol
LogP12.41
Rot. Bonds31

About 2-hydroxy-3-triacontoxybenzoic acid

2-hydroxy-3-triacontoxybenzoic acid (PubChem CID 70421879) has the molecular formula C37H66O4 and a molecular weight of 574.93 g/mol. Its IUPAC name is 2-hydroxy-3-triacontoxybenzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-triacontoxybenzoic acid
PubChem CID70421879
Molecular FormulaC37H66O4
Molecular Weight574.93 g/mol
Exact Mass574.50
IUPAC Name2-hydroxy-3-triacontoxybenzoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1cccc(C(=O)O)c1O
InChIInChI=1S/C37H66O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-41-35-32-30-31-34(36(35)38)37(39)40/h30-32,38H,2-29,33H2,1H3,(H,39,40)
InChIKeyGXSOZMWNGLYBNN-UHFFFAOYSA-N
XLogP12.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.93
LogP ≤ 512.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-octoxyphenyl)-phenylmethanone
CID 18769406
(3-decoxy-2-hydroxyphenyl)-phenylmethanone
CID 19898473
3-hexoxy-2-methylbenzoic acid
CID 82826739
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
(2-hydroxy-3-octoxyphenyl)-(2-hydroxyphenyl)methanone
CID 70363283
2-amino-3-octoxybenzoic acid
CID 113333300
2,6-di(nonoxy)phenol
CID 22024876
2,6-diheptoxyphenol
CID 57426104
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-pentoxybenzoic acid;hydrochloride
CID 70416265
3-ethoxy-2-hydroxybenzoic acid
CID 13026922

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-triacontoxybenzoic acid?
The IUPAC name of 2-hydroxy-3-triacontoxybenzoic acid (CID 70421879) is 2-hydroxy-3-triacontoxybenzoic acid.
What is the SMILES notation for 2-hydroxy-3-triacontoxybenzoic acid?
The canonical SMILES for 2-hydroxy-3-triacontoxybenzoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1cccc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-triacontoxybenzoic acid?
The InChIKey is GXSOZMWNGLYBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-41-35-32-30-31-34(36(35)38)37(39)40/h30-32,38H,2-29,33H2,1H3,(H,39,40).
What are the key properties of 2-hydroxy-3-triacontoxybenzoic acid?
2-hydroxy-3-triacontoxybenzoic acid has a molecular weight of 574.93 g/mol, XLogP of 12.41, 31 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-triacontoxybenzoic acid is sourced from PubChem (CID 70421879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).