4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid

C22H31NO3 — CID 25106251

IUPAC4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CNc1cc(C(=O)O)ccc1O
InChIInChI=1S/C22H31NO3/c1-16(2)7-5-8-17(3)9-6-10-18(4)13-14-23-20-15-19(22(25)26)11-12-21(20)24/h7,9,11-13,15,23-24H,5-6,8,10,14H2,1-4H3,(H,25,26)/b17-9+,18-13+
InChIKeyKXRSQQAUAGHDRL-IJUJUXHTSA-N
MW357.49 g/mol
LogP5.92
Rot. Bonds10

About 4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid

4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid (PubChem CID 25106251) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid
PubChem CID25106251
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CNc1cc(C(=O)O)ccc1O
InChIInChI=1S/C22H31NO3/c1-16(2)7-5-8-17(3)9-6-10-18(4)13-14-23-20-15-19(22(25)26)11-12-21(20)24/h7,9,11-13,15,23-24H,5-6,8,10,14H2,1-4H3,(H,25,26)/b17-9+,18-13+
InChIKeyKXRSQQAUAGHDRL-IJUJUXHTSA-N
XLogP5.92
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid with MolForge

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Related Compounds

4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)benzoic acid
CID 67762934
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
3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid
CID 71598391
3-bromo-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197899
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate
CID 159377636
4-hydroxy-3-[(4R)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
CID 163093580
4-hydroxy-3-[(4S)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
CID 163093579
3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-4,5-dihydroxybenzoic acid
CID 25010746
3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid
CID 85102852
4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid
CID 54425440
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid
CID 11338875

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid?
The IUPAC name of 4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid (CID 25106251) is 4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid.
What is the SMILES notation for 4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid?
The canonical SMILES for 4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CNc1cc(C(=O)O)ccc1O.
What is the InChIKey of 4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid?
The InChIKey is KXRSQQAUAGHDRL-IJUJUXHTSA-N. The full InChI is InChI=1S/C22H31NO3/c1-16(2)7-5-8-17(3)9-6-10-18(4)13-14-23-20-15-19(22(25)26)11-12-21(20)24/h7,9,11-13,15,23-24H,5-6,8,10,14H2,1-4H3,(H,25,26)/b17-9+,18-13+.
What are the key properties of 4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid?
4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid has a molecular weight of 357.49 g/mol, XLogP of 5.92, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid is sourced from PubChem (CID 25106251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).