4-(4-pentoxybenzoyl)oxybutanoic acid

C16H22O5 — CID 126733134

IUPAC4-(4-pentoxybenzoyl)oxybutanoic acid
SMILESCCCCCOc1ccc(C(=O)OCCCC(=O)O)cc1
InChIInChI=1S/C16H22O5/c1-2-3-4-11-20-14-9-7-13(8-10-14)16(19)21-12-5-6-15(17)18/h7-10H,2-6,11-12H2,1H3,(H,17,18)
InChIKeySTCKVPRQOMUWQE-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.28
Rot. Bonds10

About 4-(4-pentoxybenzoyl)oxybutanoic acid

4-(4-pentoxybenzoyl)oxybutanoic acid (PubChem CID 126733134) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-(4-pentoxybenzoyl)oxybutanoic acid.

Molecular Properties

Compound Name4-(4-pentoxybenzoyl)oxybutanoic acid
PubChem CID126733134
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name4-(4-pentoxybenzoyl)oxybutanoic acid
SMILESCCCCCOc1ccc(C(=O)OCCCC(=O)O)cc1
InChIInChI=1S/C16H22O5/c1-2-3-4-11-20-14-9-7-13(8-10-14)16(19)21-12-5-6-15(17)18/h7-10H,2-6,11-12H2,1H3,(H,17,18)
InChIKeySTCKVPRQOMUWQE-UHFFFAOYSA-N
XLogP3.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
7-bromoheptyl 4-decoxybenzoate
CID 176548793
propyl 4-butoxybenzoate
CID 43389566
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
2-methoxyethyl 4-decoxybenzoate
CID 54021370
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-octoxybenzoate
CID 18955745
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906

Frequently Asked Questions

What is the IUPAC name of 4-(4-pentoxybenzoyl)oxybutanoic acid?
The IUPAC name of 4-(4-pentoxybenzoyl)oxybutanoic acid (CID 126733134) is 4-(4-pentoxybenzoyl)oxybutanoic acid.
What is the SMILES notation for 4-(4-pentoxybenzoyl)oxybutanoic acid?
The canonical SMILES for 4-(4-pentoxybenzoyl)oxybutanoic acid is CCCCCOc1ccc(C(=O)OCCCC(=O)O)cc1.
What is the InChIKey of 4-(4-pentoxybenzoyl)oxybutanoic acid?
The InChIKey is STCKVPRQOMUWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-2-3-4-11-20-14-9-7-13(8-10-14)16(19)21-12-5-6-15(17)18/h7-10H,2-6,11-12H2,1H3,(H,17,18).
What are the key properties of 4-(4-pentoxybenzoyl)oxybutanoic acid?
4-(4-pentoxybenzoyl)oxybutanoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pentoxybenzoyl)oxybutanoic acid is sourced from PubChem (CID 126733134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).