4-(8-ethyldecoxycarbonyl)benzoic acid

C20H30O4 — CID 156769315

IUPAC4-(8-ethyldecoxycarbonyl)benzoic acid
SMILESCCC(CC)CCCCCCCOC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H30O4/c1-3-16(4-2)10-8-6-5-7-9-15-24-20(23)18-13-11-17(12-14-18)19(21)22/h11-14,16H,3-10,15H2,1-2H3,(H,21,22)
InChIKeyZKYLLVBCOXJSKB-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.32
Rot. Bonds12

About 4-(8-ethyldecoxycarbonyl)benzoic acid

4-(8-ethyldecoxycarbonyl)benzoic acid (PubChem CID 156769315) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-(8-ethyldecoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name4-(8-ethyldecoxycarbonyl)benzoic acid
PubChem CID156769315
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name4-(8-ethyldecoxycarbonyl)benzoic acid
SMILESCCC(CC)CCCCCCCOC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H30O4/c1-3-16(4-2)10-8-6-5-7-9-15-24-20(23)18-13-11-17(12-14-18)19(21)22/h11-14,16H,3-10,15H2,1-2H3,(H,21,22)
InChIKeyZKYLLVBCOXJSKB-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

4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
CID 57269652
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate
CID 165052058
benzoic acid;2-ethylhexyl benzoate
CID 90214866
14-methylpentadecyl benzoate
CID 141181298
3-hexylundecyl benzoate
CID 134363944
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
4-O-(3-methylbutyl) 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91737359

Frequently Asked Questions

What is the IUPAC name of 4-(8-ethyldecoxycarbonyl)benzoic acid?
The IUPAC name of 4-(8-ethyldecoxycarbonyl)benzoic acid (CID 156769315) is 4-(8-ethyldecoxycarbonyl)benzoic acid.
What is the SMILES notation for 4-(8-ethyldecoxycarbonyl)benzoic acid?
The canonical SMILES for 4-(8-ethyldecoxycarbonyl)benzoic acid is CCC(CC)CCCCCCCOC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(8-ethyldecoxycarbonyl)benzoic acid?
The InChIKey is ZKYLLVBCOXJSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-3-16(4-2)10-8-6-5-7-9-15-24-20(23)18-13-11-17(12-14-18)19(21)22/h11-14,16H,3-10,15H2,1-2H3,(H,21,22).
What are the key properties of 4-(8-ethyldecoxycarbonyl)benzoic acid?
4-(8-ethyldecoxycarbonyl)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 4-(8-ethyldecoxycarbonyl)benzoic acid is sourced from PubChem (CID 156769315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).