4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid

C14H16O6 — CID 174925736

IUPAC4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
SMILESCC(C)CCOC(=O)c1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C14H16O6/c1-8(2)5-6-20-14(19)10-4-3-9(12(15)16)7-11(10)13(17)18/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYQKUQUHBKPTKMG-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.29
Rot. Bonds6

About 4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid

4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid (PubChem CID 174925736) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
PubChem CID174925736
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
SMILESCC(C)CCOC(=O)c1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C14H16O6/c1-8(2)5-6-20-14(19)10-4-3-9(12(15)16)7-11(10)13(17)18/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYQKUQUHBKPTKMG-UHFFFAOYSA-N
XLogP2.29
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
3-(3-methylbutoxycarbonyl)naphthalene-2-carboxylic acid
CID 175119361
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
4-[4-(2,4-dicarboxybenzoyl)oxy-3,3-bis[(2,4-dicarboxybenzoyl)oxymethyl]butoxy]carbonylbenzene-1,3-dicarboxylic acid
CID 101496232
3-(3-methylbutoxycarbonyl)benzoic acid;propane
CID 142336643
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
4-(2,2,2-trimethoxyethoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 139774965
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid
CID 139911690
bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid
CID 175367471
benzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol
CID 175704292
2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid
CID 123861760

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid (CID 174925736) is 4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid is CC(C)CCOC(=O)c1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid?
The InChIKey is YQKUQUHBKPTKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-8(2)5-6-20-14(19)10-4-3-9(12(15)16)7-11(10)13(17)18/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid?
4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174925736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).