2-(8-carboxy-8-methylnonoxy)carbonylbenzoic acid

C19H26O6 — CID 156770973

IUPAC2-(8-carboxy-8-methylnonoxy)carbonylbenzoic acid
SMILESCC(C)(CCCCCCCOC(=O)c1ccccc1C(=O)O)C(=O)O
InChIInChI=1S/C19H26O6/c1-19(2,18(23)24)12-8-4-3-5-9-13-25-17(22)15-11-7-6-10-14(15)16(20)21/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyWXSKZULUZWWUGH-UHFFFAOYSA-N
MW350.41 g/mol
LogP3.99
Rot. Bonds11

About 2-(8-carboxy-8-methylnonoxy)carbonylbenzoic acid

2-(8-carboxy-8-methylnonoxy)carbonylbenzoic acid (PubChem CID 156770973) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is 2-(8-carboxy-8-methylnonoxy)carbonylbenzoic acid.

Molecular Properties

Compound Name2-(8-carboxy-8-methylnonoxy)carbonylbenzoic acid
PubChem CID156770973
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name2-(8-carboxy-8-methylnonoxy)carbonylbenzoic acid
SMILESCC(C)(CCCCCCCOC(=O)c1ccccc1C(=O)O)C(=O)O
InChIInChI=1S/C19H26O6/c1-19(2,18(23)24)12-8-4-3-5-9-13-25-17(22)15-11-7-6-10-14(15)16(20)21/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyWXSKZULUZWWUGH-UHFFFAOYSA-N
XLogP3.99
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(8-carboxy-8-methylnonoxy)carbonylbenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(6-carboxy-6-methylheptoxy)carbonylbenzoic acid
CID 154405677
2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid
CID 54547139
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
2-(6-oxoheptoxycarbonyl)benzoic acid
CID 169444325
2-(3-methoxypropoxycarbonyl)benzoic acid
CID 150715218
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
2-(10-hydroxyundecoxycarbonyl)benzoic acid
CID 132604517
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate
CID 69016024
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884

Frequently Asked Questions

What is the IUPAC name of 2-(8-carboxy-8-methylnonoxy)carbonylbenzoic acid?
The IUPAC name of 2-(8-carboxy-8-methylnonoxy)carbonylbenzoic acid (CID 156770973) is 2-(8-carboxy-8-methylnonoxy)carbonylbenzoic acid.
What is the SMILES notation for 2-(8-carboxy-8-methylnonoxy)carbonylbenzoic acid?
The canonical SMILES for 2-(8-carboxy-8-methylnonoxy)carbonylbenzoic acid is CC(C)(CCCCCCCOC(=O)c1ccccc1C(=O)O)C(=O)O.
What is the InChIKey of 2-(8-carboxy-8-methylnonoxy)carbonylbenzoic acid?
The InChIKey is WXSKZULUZWWUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-19(2,18(23)24)12-8-4-3-5-9-13-25-17(22)15-11-7-6-10-14(15)16(20)21/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3,(H,20,21)(H,23,24).
What are the key properties of 2-(8-carboxy-8-methylnonoxy)carbonylbenzoic acid?
2-(8-carboxy-8-methylnonoxy)carbonylbenzoic acid has a molecular weight of 350.41 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-carboxy-8-methylnonoxy)carbonylbenzoic acid is sourced from PubChem (CID 156770973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).