2-heptadec-1-enoxycarbonylterephthalic acid

C26H38O6 — CID 54054252

IUPAC2-heptadec-1-enoxycarbonylterephthalic acid
SMILESCCCCCCCCCCCCCCCC=COC(=O)c1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C26H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-32-26(31)23-20-21(24(27)28)17-18-22(23)25(29)30/h16-20H,2-15H2,1H3,(H,27,28)(H,29,30)
InChIKeyLVCTUXWAUSSRHD-UHFFFAOYSA-N
MW446.58 g/mol
LogP7.23
Rot. Bonds18

About 2-heptadec-1-enoxycarbonylterephthalic acid

2-heptadec-1-enoxycarbonylterephthalic acid (PubChem CID 54054252) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-heptadec-1-enoxycarbonylterephthalic acid.

Molecular Properties

Compound Name2-heptadec-1-enoxycarbonylterephthalic acid
PubChem CID54054252
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name2-heptadec-1-enoxycarbonylterephthalic acid
SMILESCCCCCCCCCCCCCCCC=COC(=O)c1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C26H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-32-26(31)23-20-21(24(27)28)17-18-22(23)25(29)30/h16-20H,2-15H2,1H3,(H,27,28)(H,29,30)
InChIKeyLVCTUXWAUSSRHD-UHFFFAOYSA-N
XLogP7.23
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(E)-dec-1-enyl] 4-hydroxybenzoate
CID 101322252
[(E)-oct-1-enyl] 4-methylbenzoate
CID 101221123
[(E)-tridec-1-enyl] 4-hydroxybenzoate
CID 101322280
sodium 3,4-bis[[(E)-pentadec-1-enoxy]carbonyl]benzenesulfonate
CID 101308489
calcium bis(3,4-bis[[(E)-heptadec-1-enoxy]carbonyl]benzenesulfonate)
CID 101308805
sodium 3,4-bis[[(E)-tetracos-1-enoxy]carbonyl]benzenesulfonate
CID 101309803
2-hexadecan-8-yloxycarbonylterephthalic acid
CID 67228462
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
4-decoxycarbonylphthalic acid
CID 22757980
2-(2-pentoxyethoxycarbonyl)terephthalic acid
CID 68842974
4-pent-1-enoxycarbonylbenzoic acid
CID 139900322
3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048

Frequently Asked Questions

What is the IUPAC name of 2-heptadec-1-enoxycarbonylterephthalic acid?
The IUPAC name of 2-heptadec-1-enoxycarbonylterephthalic acid (CID 54054252) is 2-heptadec-1-enoxycarbonylterephthalic acid.
What is the SMILES notation for 2-heptadec-1-enoxycarbonylterephthalic acid?
The canonical SMILES for 2-heptadec-1-enoxycarbonylterephthalic acid is CCCCCCCCCCCCCCCC=COC(=O)c1cc(C(=O)O)ccc1C(=O)O.
What is the InChIKey of 2-heptadec-1-enoxycarbonylterephthalic acid?
The InChIKey is LVCTUXWAUSSRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-32-26(31)23-20-21(24(27)28)17-18-22(23)25(29)30/h16-20H,2-15H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-heptadec-1-enoxycarbonylterephthalic acid?
2-heptadec-1-enoxycarbonylterephthalic acid has a molecular weight of 446.58 g/mol, XLogP of 7.23, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadec-1-enoxycarbonylterephthalic acid is sourced from PubChem (CID 54054252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).