3-tetradecylphthalic acid

C22H34O4 — CID 22912670

IUPAC3-tetradecylphthalic acid
SMILESCCCCCCCCCCCCCCc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17-19(21(23)24)20(18)22(25)26/h14,16-17H,2-13,15H2,1H3,(H,23,24)(H,25,26)
InChIKeyCNFOTNYVLCEHCB-UHFFFAOYSA-N
MW362.51 g/mol
LogP6.33
Rot. Bonds15

About 3-tetradecylphthalic acid

3-tetradecylphthalic acid (PubChem CID 22912670) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 3-tetradecylphthalic acid.

Molecular Properties

Compound Name3-tetradecylphthalic acid
PubChem CID22912670
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name3-tetradecylphthalic acid
SMILESCCCCCCCCCCCCCCc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17-19(21(23)24)20(18)22(25)26/h14,16-17H,2-13,15H2,1H3,(H,23,24)(H,25,26)
InChIKeyCNFOTNYVLCEHCB-UHFFFAOYSA-N
XLogP6.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 56.33
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-dodecylphthalic acid
CID 19855185
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-tetradecylphthalic acid?
The IUPAC name of 3-tetradecylphthalic acid (CID 22912670) is 3-tetradecylphthalic acid.
What is the SMILES notation for 3-tetradecylphthalic acid?
The canonical SMILES for 3-tetradecylphthalic acid is CCCCCCCCCCCCCCc1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-tetradecylphthalic acid?
The InChIKey is CNFOTNYVLCEHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17-19(21(23)24)20(18)22(25)26/h14,16-17H,2-13,15H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-tetradecylphthalic acid?
3-tetradecylphthalic acid has a molecular weight of 362.51 g/mol, XLogP of 6.33, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tetradecylphthalic acid is sourced from PubChem (CID 22912670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).