2-hexadecan-8-yloxycarbonylterephthalic acid

C25H38O6 — CID 67228462

IUPAC2-hexadecan-8-yloxycarbonylterephthalic acid
SMILESCCCCCCCCC(CCCCCCC)OC(=O)c1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C25H38O6/c1-3-5-7-9-11-13-15-20(14-12-10-8-6-4-2)31-25(30)22-18-19(23(26)27)16-17-21(22)24(28)29/h16-18,20H,3-15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyHWWPSSAVEUGNGH-UHFFFAOYSA-N
MW434.57 g/mol
LogP6.72
Rot. Bonds17

About 2-hexadecan-8-yloxycarbonylterephthalic acid

2-hexadecan-8-yloxycarbonylterephthalic acid (PubChem CID 67228462) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-hexadecan-8-yloxycarbonylterephthalic acid.

Molecular Properties

Compound Name2-hexadecan-8-yloxycarbonylterephthalic acid
PubChem CID67228462
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name2-hexadecan-8-yloxycarbonylterephthalic acid
SMILESCCCCCCCCC(CCCCCCC)OC(=O)c1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C25H38O6/c1-3-5-7-9-11-13-15-20(14-12-10-8-6-4-2)31-25(30)22-18-19(23(26)27)16-17-21(22)24(28)29/h16-18,20H,3-15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyHWWPSSAVEUGNGH-UHFFFAOYSA-N
XLogP6.72
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(octan-3-yloxycarbonyl)benzoic acid
CID 137359169
trihexadecan-8-yl benzene-1,2,4-tricarboxylate
CID 66685729
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
3-tridecan-4-yloxycarbonylbenzoic acid
CID 69419803
2-(2-pentoxyethoxycarbonyl)terephthalic acid
CID 68842974
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid
CID 69030749
nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate
CID 11734566
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132

Frequently Asked Questions

What is the IUPAC name of 2-hexadecan-8-yloxycarbonylterephthalic acid?
The IUPAC name of 2-hexadecan-8-yloxycarbonylterephthalic acid (CID 67228462) is 2-hexadecan-8-yloxycarbonylterephthalic acid.
What is the SMILES notation for 2-hexadecan-8-yloxycarbonylterephthalic acid?
The canonical SMILES for 2-hexadecan-8-yloxycarbonylterephthalic acid is CCCCCCCCC(CCCCCCC)OC(=O)c1cc(C(=O)O)ccc1C(=O)O.
What is the InChIKey of 2-hexadecan-8-yloxycarbonylterephthalic acid?
The InChIKey is HWWPSSAVEUGNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O6/c1-3-5-7-9-11-13-15-20(14-12-10-8-6-4-2)31-25(30)22-18-19(23(26)27)16-17-21(22)24(28)29/h16-18,20H,3-15H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2-hexadecan-8-yloxycarbonylterephthalic acid?
2-hexadecan-8-yloxycarbonylterephthalic acid has a molecular weight of 434.57 g/mol, XLogP of 6.72, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecan-8-yloxycarbonylterephthalic acid is sourced from PubChem (CID 67228462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).