3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid

C27H38O3 — CID 85102852

IUPAC3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid
SMILESCC(C)=CCCC(C)=CCc1cc(C(=O)O)cc(CC=C(C)CCC=C(C)C)c1O
InChIInChI=1S/C27H38O3/c1-19(2)9-7-11-21(5)13-15-23-17-25(27(29)30)18-24(26(23)28)16-14-22(6)12-8-10-20(3)4/h9-10,13-14,17-18,28H,7-8,11-12,15-16H2,1-6H3,(H,29,30)
InChIKeyAMJQNZOGATWKJX-UHFFFAOYSA-N
MW410.60 g/mol
LogP7.56
Rot. Bonds11

About 3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid

3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid (PubChem CID 85102852) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is 3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid
PubChem CID85102852
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid
SMILESCC(C)=CCCC(C)=CCc1cc(C(=O)O)cc(CC=C(C)CCC=C(C)C)c1O
InChIInChI=1S/C27H38O3/c1-19(2)9-7-11-21(5)13-15-23-17-25(27(29)30)18-24(26(23)28)16-14-22(6)12-8-10-20(3)4/h9-10,13-14,17-18,28H,7-8,11-12,15-16H2,1-6H3,(H,29,30)
InChIKeyAMJQNZOGATWKJX-UHFFFAOYSA-N
XLogP7.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 57.56
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

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-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-4-hydroxy-5-methoxybenzoic acid
CID 5280776
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
(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 101244828
3-[(2S,3R)-2,3-dihydroxy-3,7-dimethyloct-6-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid
CID 26183455
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid
CID 71509048
4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid
CID 11338875
[3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 162881002
4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid
CID 45360055
2,3-dimethyl-5-[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
CID 155295733
3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol
CID 90355725
2-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 74960803

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid?
The IUPAC name of 3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid (CID 85102852) is 3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid.
What is the SMILES notation for 3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid?
The canonical SMILES for 3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid is CC(C)=CCCC(C)=CCc1cc(C(=O)O)cc(CC=C(C)CCC=C(C)C)c1O.
What is the InChIKey of 3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid?
The InChIKey is AMJQNZOGATWKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3/c1-19(2)9-7-11-21(5)13-15-23-17-25(27(29)30)18-24(26(23)28)16-14-22(6)12-8-10-20(3)4/h9-10,13-14,17-18,28H,7-8,11-12,15-16H2,1-6H3,(H,29,30).
What are the key properties of 3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid?
3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid has a molecular weight of 410.60 g/mol, XLogP of 7.56, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid is sourced from PubChem (CID 85102852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).