4-(4-hexoxybenzoyl)oxy-2-pentan-2-ylbenzoic acid

C25H32O5 — CID 70516401

IUPAC4-(4-hexoxybenzoyl)oxy-2-pentan-2-ylbenzoic acid
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O)c(C(C)CCC)c2)cc1
InChIInChI=1S/C25H32O5/c1-4-6-7-8-16-29-20-12-10-19(11-13-20)25(28)30-21-14-15-22(24(26)27)23(17-21)18(3)9-5-2/h10-15,17-18H,4-9,16H2,1-3H3,(H,26,27)
InChIKeyUKNWUBOWBYABIV-UHFFFAOYSA-N
MW412.53 g/mol
LogP6.47
Rot. Bonds12

About 4-(4-hexoxybenzoyl)oxy-2-pentan-2-ylbenzoic acid

4-(4-hexoxybenzoyl)oxy-2-pentan-2-ylbenzoic acid (PubChem CID 70516401) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-(4-hexoxybenzoyl)oxy-2-pentan-2-ylbenzoic acid.

Molecular Properties

Compound Name4-(4-hexoxybenzoyl)oxy-2-pentan-2-ylbenzoic acid
PubChem CID70516401
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name4-(4-hexoxybenzoyl)oxy-2-pentan-2-ylbenzoic acid
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O)c(C(C)CCC)c2)cc1
InChIInChI=1S/C25H32O5/c1-4-6-7-8-16-29-20-12-10-19(11-13-20)25(28)30-21-14-15-22(24(26)27)23(17-21)18(3)9-5-2/h10-15,17-18H,4-9,16H2,1-3H3,(H,26,27)
InChIKeyUKNWUBOWBYABIV-UHFFFAOYSA-N
XLogP6.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoic acid
CID 160576404
2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510

Frequently Asked Questions

What is the IUPAC name of 4-(4-hexoxybenzoyl)oxy-2-pentan-2-ylbenzoic acid?
The IUPAC name of 4-(4-hexoxybenzoyl)oxy-2-pentan-2-ylbenzoic acid (CID 70516401) is 4-(4-hexoxybenzoyl)oxy-2-pentan-2-ylbenzoic acid.
What is the SMILES notation for 4-(4-hexoxybenzoyl)oxy-2-pentan-2-ylbenzoic acid?
The canonical SMILES for 4-(4-hexoxybenzoyl)oxy-2-pentan-2-ylbenzoic acid is CCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O)c(C(C)CCC)c2)cc1.
What is the InChIKey of 4-(4-hexoxybenzoyl)oxy-2-pentan-2-ylbenzoic acid?
The InChIKey is UKNWUBOWBYABIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5/c1-4-6-7-8-16-29-20-12-10-19(11-13-20)25(28)30-21-14-15-22(24(26)27)23(17-21)18(3)9-5-2/h10-15,17-18H,4-9,16H2,1-3H3,(H,26,27).
What are the key properties of 4-(4-hexoxybenzoyl)oxy-2-pentan-2-ylbenzoic acid?
4-(4-hexoxybenzoyl)oxy-2-pentan-2-ylbenzoic acid has a molecular weight of 412.53 g/mol, XLogP of 6.47, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexoxybenzoyl)oxy-2-pentan-2-ylbenzoic acid is sourced from PubChem (CID 70516401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).