3-(4-ethylundecan-5-yloxycarbonyl)benzoic acid

C21H32O4 — CID 69419556

IUPAC3-(4-ethylundecan-5-yloxycarbonyl)benzoic acid
SMILESCCCCCCC(OC(=O)c1cccc(C(=O)O)c1)C(CC)CCC
InChIInChI=1S/C21H32O4/c1-4-7-8-9-14-19(16(6-3)11-5-2)25-21(24)18-13-10-12-17(15-18)20(22)23/h10,12-13,15-16,19H,4-9,11,14H2,1-3H3,(H,22,23)
InChIKeyFOGWWCUPSFSTGR-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.71
Rot. Bonds12

About 3-(4-ethylundecan-5-yloxycarbonyl)benzoic acid

3-(4-ethylundecan-5-yloxycarbonyl)benzoic acid (PubChem CID 69419556) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 3-(4-ethylundecan-5-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name3-(4-ethylundecan-5-yloxycarbonyl)benzoic acid
PubChem CID69419556
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name3-(4-ethylundecan-5-yloxycarbonyl)benzoic acid
SMILESCCCCCCC(OC(=O)c1cccc(C(=O)O)c1)C(CC)CCC
InChIInChI=1S/C21H32O4/c1-4-7-8-9-14-19(16(6-3)11-5-2)25-21(24)18-13-10-12-17(15-18)20(22)23/h10,12-13,15-16,19H,4-9,11,14H2,1-3H3,(H,22,23)
InChIKeyFOGWWCUPSFSTGR-UHFFFAOYSA-N
XLogP5.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.71
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

3-tridecan-4-yloxycarbonylbenzoic acid
CID 69419803
4-(6-propylheptadecan-7-yloxycarbonyl)benzoic acid
CID 155670784
bis(6-ethyltridecan-7-yl) benzene-1,4-dicarboxylate
CID 122459016
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91754013
3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid
CID 162373953
3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724730
3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91724744
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
tetradecan-4-yl 3-methylbenzoate
CID 531571
decan-4-yl benzoate
CID 13141769
1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate
CID 91724637

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylundecan-5-yloxycarbonyl)benzoic acid?
The IUPAC name of 3-(4-ethylundecan-5-yloxycarbonyl)benzoic acid (CID 69419556) is 3-(4-ethylundecan-5-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 3-(4-ethylundecan-5-yloxycarbonyl)benzoic acid?
The canonical SMILES for 3-(4-ethylundecan-5-yloxycarbonyl)benzoic acid is CCCCCCC(OC(=O)c1cccc(C(=O)O)c1)C(CC)CCC.
What is the InChIKey of 3-(4-ethylundecan-5-yloxycarbonyl)benzoic acid?
The InChIKey is FOGWWCUPSFSTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-4-7-8-9-14-19(16(6-3)11-5-2)25-21(24)18-13-10-12-17(15-18)20(22)23/h10,12-13,15-16,19H,4-9,11,14H2,1-3H3,(H,22,23).
What are the key properties of 3-(4-ethylundecan-5-yloxycarbonyl)benzoic acid?
3-(4-ethylundecan-5-yloxycarbonyl)benzoic acid has a molecular weight of 348.48 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylundecan-5-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 69419556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).