4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid

C19H26O6 — CID 86184000

IUPAC4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid
SMILESCCCCCC(CCC)COC(=O)c1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C19H26O6/c1-3-5-6-8-13(7-4-2)12-25-19(24)15-10-9-14(17(20)21)11-16(15)18(22)23/h9-11,13H,3-8,12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyWSGMRWAVNOJZGN-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.24
Rot. Bonds11

About 4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid

4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid (PubChem CID 86184000) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is 4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid
PubChem CID86184000
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid
SMILESCCCCCC(CCC)COC(=O)c1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C19H26O6/c1-3-5-6-8-13(7-4-2)12-25-19(24)15-10-9-14(17(20)21)11-16(15)18(22)23/h9-11,13H,3-8,12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyWSGMRWAVNOJZGN-UHFFFAOYSA-N
XLogP4.24
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.24
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

benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate
CID 174956953
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate
CID 172687156
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
4-methylbenzene-1,3-dicarboxylic acid;2-propylnonan-1-ol
CID 174463462
2-hexadecan-8-yloxycarbonylterephthalic acid
CID 67228462
3,4-bis(octan-3-yloxycarbonyl)benzoic acid
CID 137359169
4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 174925736
1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate
CID 175702841
1-chloropentane;4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid
CID 90281183

Frequently Asked Questions

What is the IUPAC name of 4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid (CID 86184000) is 4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid is CCCCCC(CCC)COC(=O)c1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid?
The InChIKey is WSGMRWAVNOJZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-3-5-6-8-13(7-4-2)12-25-19(24)15-10-9-14(17(20)21)11-16(15)18(22)23/h9-11,13H,3-8,12H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid?
4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid has a molecular weight of 350.41 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 86184000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).