4-(6-propylheptadecan-7-yloxycarbonyl)benzoic acid

C28H46O4 — CID 155670784

IUPAC4-(6-propylheptadecan-7-yloxycarbonyl)benzoic acid
SMILESCCCCCCCCCCC(OC(=O)c1ccc(C(=O)O)cc1)C(CCC)CCCCC
InChIInChI=1S/C28H46O4/c1-4-7-9-10-11-12-13-15-18-26(23(16-6-3)17-14-8-5-2)32-28(31)25-21-19-24(20-22-25)27(29)30/h19-23,26H,4-18H2,1-3H3,(H,29,30)
InChIKeyUOQPGMCPPQKZPM-UHFFFAOYSA-N
MW446.67 g/mol
LogP8.44
Rot. Bonds19

About 4-(6-propylheptadecan-7-yloxycarbonyl)benzoic acid

4-(6-propylheptadecan-7-yloxycarbonyl)benzoic acid (PubChem CID 155670784) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 4-(6-propylheptadecan-7-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name4-(6-propylheptadecan-7-yloxycarbonyl)benzoic acid
PubChem CID155670784
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name4-(6-propylheptadecan-7-yloxycarbonyl)benzoic acid
SMILESCCCCCCCCCCC(OC(=O)c1ccc(C(=O)O)cc1)C(CCC)CCCCC
InChIInChI=1S/C28H46O4/c1-4-7-9-10-11-12-13-15-18-26(23(16-6-3)17-14-8-5-2)32-28(31)25-21-19-24(20-22-25)27(29)30/h19-23,26H,4-18H2,1-3H3,(H,29,30)
InChIKeyUOQPGMCPPQKZPM-UHFFFAOYSA-N
XLogP8.44
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 ≤ 58.44
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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Frequently Asked Questions

What is the IUPAC name of 4-(6-propylheptadecan-7-yloxycarbonyl)benzoic acid?
The IUPAC name of 4-(6-propylheptadecan-7-yloxycarbonyl)benzoic acid (CID 155670784) is 4-(6-propylheptadecan-7-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 4-(6-propylheptadecan-7-yloxycarbonyl)benzoic acid?
The canonical SMILES for 4-(6-propylheptadecan-7-yloxycarbonyl)benzoic acid is CCCCCCCCCCC(OC(=O)c1ccc(C(=O)O)cc1)C(CCC)CCCCC.
What is the InChIKey of 4-(6-propylheptadecan-7-yloxycarbonyl)benzoic acid?
The InChIKey is UOQPGMCPPQKZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-4-7-9-10-11-12-13-15-18-26(23(16-6-3)17-14-8-5-2)32-28(31)25-21-19-24(20-22-25)27(29)30/h19-23,26H,4-18H2,1-3H3,(H,29,30).
What are the key properties of 4-(6-propylheptadecan-7-yloxycarbonyl)benzoic acid?
4-(6-propylheptadecan-7-yloxycarbonyl)benzoic acid has a molecular weight of 446.67 g/mol, XLogP of 8.44, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-propylheptadecan-7-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 155670784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).