4-(1-decanoyloxyethyl)benzoic acid

C19H28O4 — CID 14675895

IUPAC4-(1-decanoyloxyethyl)benzoic acid
SMILESCCCCCCCCCC(=O)OC(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H28O4/c1-3-4-5-6-7-8-9-10-18(20)23-15(2)16-11-13-17(14-12-16)19(21)22/h11-15H,3-10H2,1-2H3,(H,21,22)
InChIKeyHYHVTCPNATYDIR-UHFFFAOYSA-N
MW320.43 g/mol
LogP5.13
Rot. Bonds11

About 4-(1-decanoyloxyethyl)benzoic acid

4-(1-decanoyloxyethyl)benzoic acid (PubChem CID 14675895) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-(1-decanoyloxyethyl)benzoic acid.

Molecular Properties

Compound Name4-(1-decanoyloxyethyl)benzoic acid
PubChem CID14675895
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name4-(1-decanoyloxyethyl)benzoic acid
SMILESCCCCCCCCCC(=O)OC(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H28O4/c1-3-4-5-6-7-8-9-10-18(20)23-15(2)16-11-13-17(14-12-16)19(21)22/h11-15H,3-10H2,1-2H3,(H,21,22)
InChIKeyHYHVTCPNATYDIR-UHFFFAOYSA-N
XLogP5.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.43
LogP ≤ 55.13
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

[(1R)-1-(4-fluorophenyl)ethyl] hexanoate
CID 132573494
1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate
CID 139693617
benzyl 4-(1-hexanoyloxyethyl)benzoate
CID 14597166
1-[4-(4-butoxyphenyl)phenyl]ethyl tridecanoate
CID 139693676
1-(4-sulfamoylphenyl)ethyl tetradecanoate
CID 139816764
1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate
CID 139694035
1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate
CID 139693507
1-[4-(4-octoxyphenyl)phenyl]ethyl hexanoate
CID 14323892
1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate
CID 139693483
1-(4-phenylmethoxyphenyl)ethyl pentacosanoate
CID 23032602
benzyl 4-[4-(1-hexanoyloxyethyl)phenyl]benzoate
CID 14597172
1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate
CID 139693790

Frequently Asked Questions

What is the IUPAC name of 4-(1-decanoyloxyethyl)benzoic acid?
The IUPAC name of 4-(1-decanoyloxyethyl)benzoic acid (CID 14675895) is 4-(1-decanoyloxyethyl)benzoic acid.
What is the SMILES notation for 4-(1-decanoyloxyethyl)benzoic acid?
The canonical SMILES for 4-(1-decanoyloxyethyl)benzoic acid is CCCCCCCCCC(=O)OC(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1-decanoyloxyethyl)benzoic acid?
The InChIKey is HYHVTCPNATYDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-3-4-5-6-7-8-9-10-18(20)23-15(2)16-11-13-17(14-12-16)19(21)22/h11-15H,3-10H2,1-2H3,(H,21,22).
What are the key properties of 4-(1-decanoyloxyethyl)benzoic acid?
4-(1-decanoyloxyethyl)benzoic acid has a molecular weight of 320.43 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-decanoyloxyethyl)benzoic acid is sourced from PubChem (CID 14675895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).