2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid

C34H48O8 — CID 175853435

IUPAC2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid
SMILESCC(C)CCCCCCOC(=O)c1ccccc1C(=O)O.CC(C)CCCCCCc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/2C17H24O4/c1-13(2)9-5-3-4-8-12-21-17(20)15-11-7-6-10-14(15)16(18)19;1-12(2)8-5-3-4-6-9-13-10-7-11-14(16(18)19)15(13)17(20)21/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,19);7,10-12H,3-6,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyYUALRVVHZRPGDT-UHFFFAOYSA-N
MW584.75 g/mol
LogP8.38
Rot. Bonds18

About 2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid

2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid (PubChem CID 175853435) has the molecular formula C34H48O8 and a molecular weight of 584.75 g/mol. Its IUPAC name is 2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid.

Molecular Properties

Compound Name2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid
PubChem CID175853435
Molecular FormulaC34H48O8
Molecular Weight584.75 g/mol
Exact Mass584.33
IUPAC Name2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid
SMILESCC(C)CCCCCCOC(=O)c1ccccc1C(=O)O.CC(C)CCCCCCc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/2C17H24O4/c1-13(2)9-5-3-4-8-12-21-17(20)15-11-7-6-10-14(15)16(18)19;1-12(2)8-5-3-4-6-9-13-10-7-11-14(16(18)19)15(13)17(20)21/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,19);7,10-12H,3-6,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyYUALRVVHZRPGDT-UHFFFAOYSA-N
XLogP8.38
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 58.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic 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

3-(11-methyldodecyl)phthalic acid
CID 69475876
2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid
CID 160726313
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
2-(6-methylheptyl)benzoic acid
CID 23133407
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid
CID 159122712
2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172
2-hexoxycarbonyl-6-hexylbenzoic acid
CID 67880160
2-(5-methylhexyl)benzoic acid
CID 122392323
2-(10-hydroxyundecoxycarbonyl)benzoic acid
CID 132604517
aniline;2-octoxycarbonyl-6-octylbenzoic acid
CID 174934045
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid?
The IUPAC name of 2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid (CID 175853435) is 2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid.
What is the SMILES notation for 2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid?
The canonical SMILES for 2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid is CC(C)CCCCCCOC(=O)c1ccccc1C(=O)O.CC(C)CCCCCCc1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid?
The InChIKey is YUALRVVHZRPGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H24O4/c1-13(2)9-5-3-4-8-12-21-17(20)15-11-7-6-10-14(15)16(18)19;1-12(2)8-5-3-4-6-9-13-10-7-11-14(16(18)19)15(13)17(20)21/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,19);7,10-12H,3-6,8-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid?
2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid has a molecular weight of 584.75 g/mol, XLogP of 8.38, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid is sourced from PubChem (CID 175853435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).