2-heptadecylterephthalic acid

C25H40O4 — CID 19597057

IUPAC2-heptadecylterephthalic acid
SMILESCCCCCCCCCCCCCCCCCc1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20-22(24(26)27)18-19-23(21)25(28)29/h18-20H,2-17H2,1H3,(H,26,27)(H,28,29)
InChIKeyBWDTZNLTJZGXMS-UHFFFAOYSA-N
MW404.59 g/mol
LogP7.50
Rot. Bonds18

About 2-heptadecylterephthalic acid

2-heptadecylterephthalic acid (PubChem CID 19597057) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 2-heptadecylterephthalic acid.

Molecular Properties

Compound Name2-heptadecylterephthalic acid
PubChem CID19597057
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name2-heptadecylterephthalic acid
SMILESCCCCCCCCCCCCCCCCCc1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20-22(24(26)27)18-19-23(21)25(28)29/h18-20H,2-17H2,1H3,(H,26,27)(H,28,29)
InChIKeyBWDTZNLTJZGXMS-UHFFFAOYSA-N
XLogP7.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-didodecylbenzoic acid
CID 71073316
4-hydroxy-2-octadecylbenzoic acid
CID 23112599
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
4-methyl-2-tetradecylbenzoic acid
CID 174671102
2-hexyl-4-methylbenzoic acid
CID 67543918
4-amino-2-hexadecylbenzoic acid
CID 167455079
4-hydroxy-2-pentylbenzoic acid
CID 23618603
sodium 4-carboxy-2-dodecylphenolate
CID 101311252
3-hydroxy-4-undecylbenzoic acid
CID 101311225
2-heptyl-4-methoxybenzoic acid
CID 174870119
2-decylbenzene-1,4-dicarboxamide
CID 141297186
3-bromo-4-hexylbenzoic acid
CID 45072108

Frequently Asked Questions

What is the IUPAC name of 2-heptadecylterephthalic acid?
The IUPAC name of 2-heptadecylterephthalic acid (CID 19597057) is 2-heptadecylterephthalic acid.
What is the SMILES notation for 2-heptadecylterephthalic acid?
The canonical SMILES for 2-heptadecylterephthalic acid is CCCCCCCCCCCCCCCCCc1cc(C(=O)O)ccc1C(=O)O.
What is the InChIKey of 2-heptadecylterephthalic acid?
The InChIKey is BWDTZNLTJZGXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20-22(24(26)27)18-19-23(21)25(28)29/h18-20H,2-17H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-heptadecylterephthalic acid?
2-heptadecylterephthalic acid has a molecular weight of 404.59 g/mol, XLogP of 7.50, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecylterephthalic acid is sourced from PubChem (CID 19597057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).