3-butylphthalic acid;hydrate

C12H16O5 — CID 174841186

IUPAC3-butylphthalic acid;hydrate
SMILESCCCCc1cccc(C(=O)O)c1C(=O)O.O
InChIInChI=1S/C12H14O4.H2O/c1-2-3-5-8-6-4-7-9(11(13)14)10(8)12(15)16;/h4,6-7H,2-3,5H2,1H3,(H,13,14)(H,15,16);1H2
InChIKeyCMEIHGSQMCQKCC-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.60
Rot. Bonds5

About 3-butylphthalic acid;hydrate

3-butylphthalic acid;hydrate (PubChem CID 174841186) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 3-butylphthalic acid;hydrate.

Molecular Properties

Compound Name3-butylphthalic acid;hydrate
PubChem CID174841186
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name3-butylphthalic acid;hydrate
SMILESCCCCc1cccc(C(=O)O)c1C(=O)O.O
InChIInChI=1S/C12H14O4.H2O/c1-2-3-5-8-6-4-7-9(11(13)14)10(8)12(15)16;/h4,6-7H,2-3,5H2,1H3,(H,13,14)(H,15,16);1H2
InChIKeyCMEIHGSQMCQKCC-UHFFFAOYSA-N
XLogP1.60
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-butylphthalic acid;hydrate 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-tetradecylphthalic acid
CID 22912670
3-dodecylphthalic acid
CID 19855185
3-butyl-2-carbamoylbenzoic acid
CID 20544630
2-carbamoyl-6-octadecylbenzoic acid
CID 69046892
3-butyl-2-hydroxybenzoic acid
CID 18681512
azane;2-butylbenzoic acid
CID 174819524
3-butyl-2-nitrobenzoic acid
CID 68623625
3-(6-ethyloctyl)phthalic acid
CID 175548191
3-(11-methyldodecyl)phthalic acid
CID 69475876
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172
2-hexoxycarbonyl-6-hexylbenzoic acid
CID 67880160

Frequently Asked Questions

What is the IUPAC name of 3-butylphthalic acid;hydrate?
The IUPAC name of 3-butylphthalic acid;hydrate (CID 174841186) is 3-butylphthalic acid;hydrate.
What is the SMILES notation for 3-butylphthalic acid;hydrate?
The canonical SMILES for 3-butylphthalic acid;hydrate is CCCCc1cccc(C(=O)O)c1C(=O)O.O.
What is the InChIKey of 3-butylphthalic acid;hydrate?
The InChIKey is CMEIHGSQMCQKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.H2O/c1-2-3-5-8-6-4-7-9(11(13)14)10(8)12(15)16;/h4,6-7H,2-3,5H2,1H3,(H,13,14)(H,15,16);1H2.
What are the key properties of 3-butylphthalic acid;hydrate?
3-butylphthalic acid;hydrate has a molecular weight of 240.25 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylphthalic acid;hydrate is sourced from PubChem (CID 174841186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).