3-benzyl-4-butylphthalic acid;phthalic acid

C27H26O8 — CID 157450926

IUPAC3-benzyl-4-butylphthalic acid;phthalic acid
SMILESCCCCc1ccc(C(=O)O)c(C(=O)O)c1Cc1ccccc1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C19H20O4.C8H6O4/c1-2-3-9-14-10-11-15(18(20)21)17(19(22)23)16(14)12-13-7-5-4-6-8-13;9-7(10)5-3-1-2-4-6(5)8(11)12/h4-8,10-11H,2-3,9,12H2,1H3,(H,20,21)(H,22,23);1-4H,(H,9,10)(H,11,12)
InChIKeyBSUGQPUNLZVJAW-UHFFFAOYSA-N
MW478.50 g/mol
LogP5.10
Rot. Bonds9

About 3-benzyl-4-butylphthalic acid;phthalic acid

3-benzyl-4-butylphthalic acid;phthalic acid (PubChem CID 157450926) has the molecular formula C27H26O8 and a molecular weight of 478.50 g/mol. Its IUPAC name is 3-benzyl-4-butylphthalic acid;phthalic acid.

Molecular Properties

Compound Name3-benzyl-4-butylphthalic acid;phthalic acid
PubChem CID157450926
Molecular FormulaC27H26O8
Molecular Weight478.50 g/mol
Exact Mass478.16
IUPAC Name3-benzyl-4-butylphthalic acid;phthalic acid
SMILESCCCCc1ccc(C(=O)O)c(C(=O)O)c1Cc1ccccc1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C19H20O4.C8H6O4/c1-2-3-9-14-10-11-15(18(20)21)17(19(22)23)16(14)12-13-7-5-4-6-8-13;9-7(10)5-3-1-2-4-6(5)8(11)12/h4-8,10-11H,2-3,9,12H2,1H3,(H,20,21)(H,22,23);1-4H,(H,9,10)(H,11,12)
InChIKeyBSUGQPUNLZVJAW-UHFFFAOYSA-N
XLogP5.10
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-benzyl-4-butylphthalic acid;phthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dibutylphthalic acid;silicic acid
CID 67175411
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
3-benzyl-4-dodecyl-2-hydroxybenzoic acid
CID 175045480
3-nonyl-4-octylphthalic acid
CID 54095595
3-benzyl-4-prop-2-enylphthalic acid
CID 66633539
3-benzylbenzene-1,2,4-tricarboxylic acid
CID 175791914
4-benzyl-3-methyl-2-pentylbenzoic acid
CID 70258572
6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid
CID 87694909
3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid
CID 87694638
2,4-dibutylbenzene-1,3-dicarboxylic acid
CID 23617934
3-butylphthalic acid;hydrate
CID 174841186
4-propyl-3-undecylphthalic acid
CID 69473575

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-butylphthalic acid;phthalic acid?
The IUPAC name of 3-benzyl-4-butylphthalic acid;phthalic acid (CID 157450926) is 3-benzyl-4-butylphthalic acid;phthalic acid.
What is the SMILES notation for 3-benzyl-4-butylphthalic acid;phthalic acid?
The canonical SMILES for 3-benzyl-4-butylphthalic acid;phthalic acid is CCCCc1ccc(C(=O)O)c(C(=O)O)c1Cc1ccccc1.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of 3-benzyl-4-butylphthalic acid;phthalic acid?
The InChIKey is BSUGQPUNLZVJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4.C8H6O4/c1-2-3-9-14-10-11-15(18(20)21)17(19(22)23)16(14)12-13-7-5-4-6-8-13;9-7(10)5-3-1-2-4-6(5)8(11)12/h4-8,10-11H,2-3,9,12H2,1H3,(H,20,21)(H,22,23);1-4H,(H,9,10)(H,11,12).
What are the key properties of 3-benzyl-4-butylphthalic acid;phthalic acid?
3-benzyl-4-butylphthalic acid;phthalic acid has a molecular weight of 478.50 g/mol, XLogP of 5.10, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-butylphthalic acid;phthalic acid is sourced from PubChem (CID 157450926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).