2,3-bis(propoxycarbonyl)benzoic acid

C15H18O6 — CID 91156488

IUPAC2,3-bis(propoxycarbonyl)benzoic acid
SMILESCCCOC(=O)c1cccc(C(=O)O)c1C(=O)OCCC
InChIInChI=1S/C15H18O6/c1-3-8-20-14(18)11-7-5-6-10(13(16)17)12(11)15(19)21-9-4-2/h5-7H,3-4,8-9H2,1-2H3,(H,16,17)
InChIKeyZABVHJGDZMWWLL-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.52
Rot. Bonds7

About 2,3-bis(propoxycarbonyl)benzoic acid

2,3-bis(propoxycarbonyl)benzoic acid (PubChem CID 91156488) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is 2,3-bis(propoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2,3-bis(propoxycarbonyl)benzoic acid
PubChem CID91156488
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name2,3-bis(propoxycarbonyl)benzoic acid
SMILESCCCOC(=O)c1cccc(C(=O)O)c1C(=O)OCCC
InChIInChI=1S/C15H18O6/c1-3-8-20-14(18)11-7-5-6-10(13(16)17)12(11)15(19)21-9-4-2/h5-7H,3-4,8-9H2,1-2H3,(H,16,17)
InChIKeyZABVHJGDZMWWLL-UHFFFAOYSA-N
XLogP2.52
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-octoxycarbonylphthalic acid
CID 141109904
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid
CID 20562968
4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
CID 141143977
potassium 2-nitro-6-propoxycarbonylbenzoate
CID 139673957
propyl 2-methylbenzoate
CID 23432654
3-amino-2-ethoxycarbonylbenzoic acid
CID 91873809
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
dihexyl 3-hydroxybenzene-1,2-dicarboxylate
CID 151135672
3-ethylphthalic acid;propyl 2-hydroxyacetate
CID 158831271
propyl 2-methylperoxycarbonylbenzoate
CID 151434775
2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid
CID 160726313

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(propoxycarbonyl)benzoic acid?
The IUPAC name of 2,3-bis(propoxycarbonyl)benzoic acid (CID 91156488) is 2,3-bis(propoxycarbonyl)benzoic acid.
What is the SMILES notation for 2,3-bis(propoxycarbonyl)benzoic acid?
The canonical SMILES for 2,3-bis(propoxycarbonyl)benzoic acid is CCCOC(=O)c1cccc(C(=O)O)c1C(=O)OCCC.
What is the InChIKey of 2,3-bis(propoxycarbonyl)benzoic acid?
The InChIKey is ZABVHJGDZMWWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-3-8-20-14(18)11-7-5-6-10(13(16)17)12(11)15(19)21-9-4-2/h5-7H,3-4,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2,3-bis(propoxycarbonyl)benzoic acid?
2,3-bis(propoxycarbonyl)benzoic acid has a molecular weight of 294.30 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(propoxycarbonyl)benzoic acid is sourced from PubChem (CID 91156488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).