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

C22H30O4 — CID 163093580

IUPAC4-hydroxy-3-[(4R)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
SMILESCC(C)=CCCC(C)=CC[C@@H](O)C(C)=CCc1cc(C(=O)O)ccc1O
InChIInChI=1S/C22H30O4/c1-15(2)6-5-7-16(3)8-12-20(23)17(4)9-10-18-14-19(22(25)26)11-13-21(18)24/h6,8-9,11,13-14,20,23-24H,5,7,10,12H2,1-4H3,(H,25,26)/t20-/m1/s1
InChIKeyLSQRGMPMJOCLHX-HXUWFJFHSA-N
MW358.48 g/mol
LogP5.02
Rot. Bonds9

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

4-hydroxy-3-[(4R)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid (PubChem CID 163093580) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 4-hydroxy-3-[(4R)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[(4R)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
PubChem CID163093580
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name4-hydroxy-3-[(4R)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
SMILESCC(C)=CCCC(C)=CC[C@@H](O)C(C)=CCc1cc(C(=O)O)ccc1O
InChIInChI=1S/C22H30O4/c1-15(2)6-5-7-16(3)8-12-20(23)17(4)9-10-18-14-19(22(25)26)11-13-21(18)24/h6,8-9,11,13-14,20,23-24H,5,7,10,12H2,1-4H3,(H,25,26)/t20-/m1/s1
InChIKeyLSQRGMPMJOCLHX-HXUWFJFHSA-N
XLogP5.02
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[(4S)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
CID 163093579
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
3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid
CID 85102852
4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid
CID 45360055
ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate
CID 11394616
4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid
CID 131839381
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
4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dienyl]benzoic acid
CID 57379059
3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid
CID 71598391
4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid
CID 25106251
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde
CID 5365915
2-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
CID 173203738

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4R)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid?
The IUPAC name of 4-hydroxy-3-[(4R)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid (CID 163093580) is 4-hydroxy-3-[(4R)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid.
What is the SMILES notation for 4-hydroxy-3-[(4R)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid?
The canonical SMILES for 4-hydroxy-3-[(4R)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid is CC(C)=CCCC(C)=CC[C@@H](O)C(C)=CCc1cc(C(=O)O)ccc1O.
What is the InChIKey of 4-hydroxy-3-[(4R)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid?
The InChIKey is LSQRGMPMJOCLHX-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H30O4/c1-15(2)6-5-7-16(3)8-12-20(23)17(4)9-10-18-14-19(22(25)26)11-13-21(18)24/h6,8-9,11,13-14,20,23-24H,5,7,10,12H2,1-4H3,(H,25,26)/t20-/m1/s1.
What are the key properties of 4-hydroxy-3-[(4R)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid?
4-hydroxy-3-[(4R)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid has a molecular weight of 358.48 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4R)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid is sourced from PubChem (CID 163093580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).