2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid

C28H46O4 — CID 54297089

IUPAC2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid
SMILESCCCCCCCCCCCC(CCCC)(CCCC)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C28H46O4/c1-4-7-10-11-12-13-14-15-18-23-28(21-8-5-2,22-9-6-3)32-27(31)25-20-17-16-19-24(25)26(29)30/h16-17,19-20H,4-15,18,21-23H2,1-3H3,(H,29,30)
InChIKeySBNRLBFCFBTOCX-UHFFFAOYSA-N
MW446.67 g/mol
LogP8.58
Rot. Bonds19

About 2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid

2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid (PubChem CID 54297089) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid
PubChem CID54297089
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid
SMILESCCCCCCCCCCCC(CCCC)(CCCC)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C28H46O4/c1-4-7-10-11-12-13-14-15-18-23-28(21-8-5-2,22-9-6-3)32-27(31)25-20-17-16-19-24(25)26(29)30/h16-17,19-20H,4-15,18,21-23H2,1-3H3,(H,29,30)
InChIKeySBNRLBFCFBTOCX-UHFFFAOYSA-N
XLogP8.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 58.58
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

2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid
CID 141231360
bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate
CID 70543205
2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid
CID 153324580
2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid
CID 141029349
decane;phthalic acid
CID 158763790
2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid
CID 174458904
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
2-(2-methyldecan-3-yloxycarbonyl)benzoic acid
CID 141242494
2-(5,5-diethyl-2-methylnonan-4-yl)oxycarbonylbenzoic acid
CID 154394626
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
2-(dodecylamino)oxycarbonylbenzoic acid
CID 139651025

Frequently Asked Questions

What is the IUPAC name of 2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid?
The IUPAC name of 2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid (CID 54297089) is 2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid?
The canonical SMILES for 2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid is CCCCCCCCCCCC(CCCC)(CCCC)OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid?
The InChIKey is SBNRLBFCFBTOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-4-7-10-11-12-13-14-15-18-23-28(21-8-5-2,22-9-6-3)32-27(31)25-20-17-16-19-24(25)26(29)30/h16-17,19-20H,4-15,18,21-23H2,1-3H3,(H,29,30).
What are the key properties of 2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid?
2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid has a molecular weight of 446.67 g/mol, XLogP of 8.58, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 54297089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).