4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)benzoic acid

C22H31NO2 — CID 67762934

IUPAC4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)benzoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCNc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H31NO2/c1-17(2)7-5-8-18(3)9-6-10-19(4)15-16-23-21-13-11-20(12-14-21)22(24)25/h7,9,11-15,23H,5-6,8,10,16H2,1-4H3,(H,24,25)
InChIKeyCFSRSGZDZMMGPX-UHFFFAOYSA-N
MW341.50 g/mol
LogP6.22
Rot. Bonds10

About 4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)benzoic acid

4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)benzoic acid (PubChem CID 67762934) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)benzoic acid.

Molecular Properties

Compound Name4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)benzoic acid
PubChem CID67762934
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)benzoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCNc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H31NO2/c1-17(2)7-5-8-18(3)9-6-10-19(4)15-16-23-21-13-11-20(12-14-21)22(24)25/h7,9,11-15,23H,5-6,8,10,16H2,1-4H3,(H,24,25)
InChIKeyCFSRSGZDZMMGPX-UHFFFAOYSA-N
XLogP6.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline
CID 173081680
4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid
CID 25106251
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
(2E)-3,7-dimethylocta-2,6-dien-1-ol;4-methoxybenzoic acid
CID 174832774
4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid
CID 100
N,N'-bis[(2E)-3,7-dimethylocta-2,6-dienyl]oxamide
CID 59266741
N-[(2Z)-3,7-dimethylocta-2,6-dienyl]acetamide
CID 14993064
(2Z)-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide
CID 59793401
N-tert-butyl-3,7,11-trimethyldodeca-2,6,10-trien-1-amine
CID 54479150
sodium 4-[4-[4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate
CID 102092934
3-(3-methylbut-2-enylamino)benzoic acid
CID 25107134
N-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)pyridine-3-carboxamide
CID 54306137

Frequently Asked Questions

What is the IUPAC name of 4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)benzoic acid?
The IUPAC name of 4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)benzoic acid (CID 67762934) is 4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)benzoic acid.
What is the SMILES notation for 4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)benzoic acid?
The canonical SMILES for 4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)benzoic acid is CC(C)=CCCC(C)=CCCC(C)=CCNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)benzoic acid?
The InChIKey is CFSRSGZDZMMGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-17(2)7-5-8-18(3)9-6-10-19(4)15-16-23-21-13-11-20(12-14-21)22(24)25/h7,9,11-15,23H,5-6,8,10,16H2,1-4H3,(H,24,25).
What are the key properties of 4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)benzoic acid?
4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)benzoic acid has a molecular weight of 341.50 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)benzoic acid is sourced from PubChem (CID 67762934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).