3-(10-methylundecoxycarbonyl)benzoic acid

C20H30O4 — CID 162373952

IUPAC3-(10-methylundecoxycarbonyl)benzoic acid
SMILESCC(C)CCCCCCCCCOC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C20H30O4/c1-16(2)11-8-6-4-3-5-7-9-14-24-20(23)18-13-10-12-17(15-18)19(21)22/h10,12-13,15-16H,3-9,11,14H2,1-2H3,(H,21,22)
InChIKeySTNRXADNYXTOIY-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.32
Rot. Bonds12

About 3-(10-methylundecoxycarbonyl)benzoic acid

3-(10-methylundecoxycarbonyl)benzoic acid (PubChem CID 162373952) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-(10-methylundecoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name3-(10-methylundecoxycarbonyl)benzoic acid
PubChem CID162373952
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name3-(10-methylundecoxycarbonyl)benzoic acid
SMILESCC(C)CCCCCCCCCOC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C20H30O4/c1-16(2)11-8-6-4-3-5-7-9-14-24-20(23)18-13-10-12-17(15-18)19(21)22/h10,12-13,15-16H,3-9,11,14H2,1-2H3,(H,21,22)
InChIKeySTNRXADNYXTOIY-UHFFFAOYSA-N
XLogP5.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

14-methylpentadecyl benzoate
CID 141181298
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
3-(3-methylbutoxycarbonyl)benzoic acid;propane
CID 142336643
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid
CID 162373953
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
CID 91737153
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689

Frequently Asked Questions

What is the IUPAC name of 3-(10-methylundecoxycarbonyl)benzoic acid?
The IUPAC name of 3-(10-methylundecoxycarbonyl)benzoic acid (CID 162373952) is 3-(10-methylundecoxycarbonyl)benzoic acid.
What is the SMILES notation for 3-(10-methylundecoxycarbonyl)benzoic acid?
The canonical SMILES for 3-(10-methylundecoxycarbonyl)benzoic acid is CC(C)CCCCCCCCCOC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(10-methylundecoxycarbonyl)benzoic acid?
The InChIKey is STNRXADNYXTOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-16(2)11-8-6-4-3-5-7-9-14-24-20(23)18-13-10-12-17(15-18)19(21)22/h10,12-13,15-16H,3-9,11,14H2,1-2H3,(H,21,22).
What are the key properties of 3-(10-methylundecoxycarbonyl)benzoic acid?
3-(10-methylundecoxycarbonyl)benzoic acid has a molecular weight of 334.46 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-methylundecoxycarbonyl)benzoic acid is sourced from PubChem (CID 162373952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).