2-acetyloxy-6-pentadecylbenzoic acid

C24H38O4 — CID 24965888

IUPAC2-acetyloxy-6-pentadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCc1cccc(OC(C)=O)c1C(=O)O
InChIInChI=1S/C24H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-19-22(28-20(2)25)23(21)24(26)27/h16,18-19H,3-15,17H2,1-2H3,(H,26,27)
InChIKeyZKWZWUUWZMUNAN-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.94
Rot. Bonds16

About 2-acetyloxy-6-pentadecylbenzoic acid

2-acetyloxy-6-pentadecylbenzoic acid (PubChem CID 24965888) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-acetyloxy-6-pentadecylbenzoic acid.

Molecular Properties

Compound Name2-acetyloxy-6-pentadecylbenzoic acid
PubChem CID24965888
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name2-acetyloxy-6-pentadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCc1cccc(OC(C)=O)c1C(=O)O
InChIInChI=1S/C24H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-19-22(28-20(2)25)23(21)24(26)27/h16,18-19H,3-15,17H2,1-2H3,(H,26,27)
InChIKeyZKWZWUUWZMUNAN-UHFFFAOYSA-N
XLogP6.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-6-pentadecylbenzoic acid?
The IUPAC name of 2-acetyloxy-6-pentadecylbenzoic acid (CID 24965888) is 2-acetyloxy-6-pentadecylbenzoic acid.
What is the SMILES notation for 2-acetyloxy-6-pentadecylbenzoic acid?
The canonical SMILES for 2-acetyloxy-6-pentadecylbenzoic acid is CCCCCCCCCCCCCCCc1cccc(OC(C)=O)c1C(=O)O.
What is the InChIKey of 2-acetyloxy-6-pentadecylbenzoic acid?
The InChIKey is ZKWZWUUWZMUNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-19-22(28-20(2)25)23(21)24(26)27/h16,18-19H,3-15,17H2,1-2H3,(H,26,27).
What are the key properties of 2-acetyloxy-6-pentadecylbenzoic acid?
2-acetyloxy-6-pentadecylbenzoic acid has a molecular weight of 390.56 g/mol, XLogP of 6.94, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-6-pentadecylbenzoic acid is sourced from PubChem (CID 24965888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).