4-decoxycarbonylphthalic acid

C19H26O6 — CID 22757980

IUPAC4-decoxycarbonylphthalic acid
SMILESCCCCCCCCCCOC(=O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C19H26O6/c1-2-3-4-5-6-7-8-9-12-25-19(24)14-10-11-15(17(20)21)16(13-14)18(22)23/h10-11,13H,2-9,12H2,1H3,(H,20,21)(H,22,23)
InChIKeyLJUQULPXQRZKMD-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.38
Rot. Bonds12

About 4-decoxycarbonylphthalic acid

4-decoxycarbonylphthalic acid (PubChem CID 22757980) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is 4-decoxycarbonylphthalic acid.

Molecular Properties

Compound Name4-decoxycarbonylphthalic acid
PubChem CID22757980
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name4-decoxycarbonylphthalic acid
SMILESCCCCCCCCCCOC(=O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C19H26O6/c1-2-3-4-5-6-7-8-9-12-25-19(24)14-10-11-15(17(20)21)16(13-14)18(22)23/h10-11,13H,2-9,12H2,1H3,(H,20,21)(H,22,23)
InChIKeyLJUQULPXQRZKMD-UHFFFAOYSA-N
XLogP4.38
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.38
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

2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
dioctyl benzene-1,3-dicarboxylate;phthalic acid
CID 161370491
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
2-(2-pentoxyethoxycarbonyl)terephthalic acid
CID 68842974
5-amino-2-octoxycarbonylbenzoic acid
CID 141472571
4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574

Frequently Asked Questions

What is the IUPAC name of 4-decoxycarbonylphthalic acid?
The IUPAC name of 4-decoxycarbonylphthalic acid (CID 22757980) is 4-decoxycarbonylphthalic acid.
What is the SMILES notation for 4-decoxycarbonylphthalic acid?
The canonical SMILES for 4-decoxycarbonylphthalic acid is CCCCCCCCCCOC(=O)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-decoxycarbonylphthalic acid?
The InChIKey is LJUQULPXQRZKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-2-3-4-5-6-7-8-9-12-25-19(24)14-10-11-15(17(20)21)16(13-14)18(22)23/h10-11,13H,2-9,12H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-decoxycarbonylphthalic acid?
4-decoxycarbonylphthalic acid has a molecular weight of 350.41 g/mol, XLogP of 4.38, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxycarbonylphthalic acid is sourced from PubChem (CID 22757980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).