3-dodecylphthalic acid

C20H30O4 — CID 19855185

IUPAC3-dodecylphthalic acid
SMILESCCCCCCCCCCCCc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-17(19(21)22)18(16)20(23)24/h12,14-15H,2-11,13H2,1H3,(H,21,22)(H,23,24)
InChIKeyYQFAFGQFWCLSRT-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.55
Rot. Bonds13

About 3-dodecylphthalic acid

3-dodecylphthalic acid (PubChem CID 19855185) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-dodecylphthalic acid.

Molecular Properties

Compound Name3-dodecylphthalic acid
PubChem CID19855185
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name3-dodecylphthalic acid
SMILESCCCCCCCCCCCCc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-17(19(21)22)18(16)20(23)24/h12,14-15H,2-11,13H2,1H3,(H,21,22)(H,23,24)
InChIKeyYQFAFGQFWCLSRT-UHFFFAOYSA-N
XLogP5.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.55
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

3-tetradecylphthalic acid
CID 22912670
3-butylphthalic acid;hydrate
CID 174841186
2-carbamoyl-6-octadecylbenzoic acid
CID 69046892
2-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172
2-hexoxycarbonyl-6-hexylbenzoic acid
CID 67880160
3-heptyl-2-hydroxybenzoic acid
CID 67845198
2-amino-3-decylbenzoic acid
CID 118902812
3-(6-ethyloctyl)phthalic acid
CID 175548191
2-octyl-6-propan-2-yloxycarbonylbenzoic acid
CID 160654067
azane;2-octylbenzoic acid
CID 70171834

Frequently Asked Questions

What is the IUPAC name of 3-dodecylphthalic acid?
The IUPAC name of 3-dodecylphthalic acid (CID 19855185) is 3-dodecylphthalic acid.
What is the SMILES notation for 3-dodecylphthalic acid?
The canonical SMILES for 3-dodecylphthalic acid is CCCCCCCCCCCCc1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-dodecylphthalic acid?
The InChIKey is YQFAFGQFWCLSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-17(19(21)22)18(16)20(23)24/h12,14-15H,2-11,13H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-dodecylphthalic acid?
3-dodecylphthalic acid has a molecular weight of 334.46 g/mol, XLogP of 5.55, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylphthalic acid is sourced from PubChem (CID 19855185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).