3-(11-methyldodecyl)phthalic acid

C21H32O4 — CID 69475876

IUPAC3-(11-methyldodecyl)phthalic acid
SMILESCC(C)CCCCCCCCCCc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C21H32O4/c1-16(2)12-9-7-5-3-4-6-8-10-13-17-14-11-15-18(20(22)23)19(17)21(24)25/h11,14-16H,3-10,12-13H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyGHGZZOWPQSNLGO-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.79
Rot. Bonds13

About 3-(11-methyldodecyl)phthalic acid

3-(11-methyldodecyl)phthalic acid (PubChem CID 69475876) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 3-(11-methyldodecyl)phthalic acid.

Molecular Properties

Compound Name3-(11-methyldodecyl)phthalic acid
PubChem CID69475876
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name3-(11-methyldodecyl)phthalic acid
SMILESCC(C)CCCCCCCCCCc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C21H32O4/c1-16(2)12-9-7-5-3-4-6-8-10-13-17-14-11-15-18(20(22)23)19(17)21(24)25/h11,14-16H,3-10,12-13H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyGHGZZOWPQSNLGO-UHFFFAOYSA-N
XLogP5.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid
CID 175853435
2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid
CID 159122712
2-(6-methylheptyl)benzoic acid
CID 23133407
3-(6-ethyloctyl)phthalic acid
CID 175548191
2-(5-methylhexyl)benzoic acid
CID 122392323
2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid
CID 160726313
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670
zinc bis(2-carboxy-6-(8-methylnonyl)phenolate)
CID 67892573
2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid
CID 89482451
3-(3-hydroxybutyl)phthalic acid
CID 172943535
3-(5-methylhexyl)phthalate
CID 57355873

Frequently Asked Questions

What is the IUPAC name of 3-(11-methyldodecyl)phthalic acid?
The IUPAC name of 3-(11-methyldodecyl)phthalic acid (CID 69475876) is 3-(11-methyldodecyl)phthalic acid.
What is the SMILES notation for 3-(11-methyldodecyl)phthalic acid?
The canonical SMILES for 3-(11-methyldodecyl)phthalic acid is CC(C)CCCCCCCCCCc1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-(11-methyldodecyl)phthalic acid?
The InChIKey is GHGZZOWPQSNLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-16(2)12-9-7-5-3-4-6-8-10-13-17-14-11-15-18(20(22)23)19(17)21(24)25/h11,14-16H,3-10,12-13H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 3-(11-methyldodecyl)phthalic acid?
3-(11-methyldodecyl)phthalic acid has a molecular weight of 348.48 g/mol, XLogP of 5.79, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11-methyldodecyl)phthalic acid is sourced from PubChem (CID 69475876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).