3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid

C34H40O8 — CID 71598391

IUPAC3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid
SMILESCC(C)=CCC/C(C)=C/C(=O)c1cc(C(=O)O)ccc1O.CC(C)=CCC/C(C)=C\C(=O)c1cc(C(=O)O)ccc1O
InChIInChI=1S/2C17H20O4/c2*1-11(2)5-4-6-12(3)9-16(19)14-10-13(17(20)21)7-8-15(14)18/h2*5,7-10,18H,4,6H2,1-3H3,(H,20,21)/b12-9+;12-9-
InChIKeyJIGRANMALJAJSO-OHQZQZEKSA-N
MW576.69 g/mol
LogP7.93
Rot. Bonds12

About 3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid

3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid (PubChem CID 71598391) has the molecular formula C34H40O8 and a molecular weight of 576.69 g/mol. Its IUPAC name is 3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid
PubChem CID71598391
Molecular FormulaC34H40O8
Molecular Weight576.69 g/mol
Exact Mass576.27
IUPAC Name3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid
SMILESCC(C)=CCC/C(C)=C/C(=O)c1cc(C(=O)O)ccc1O.CC(C)=CCC/C(C)=C\C(=O)c1cc(C(=O)O)ccc1O
InChIInChI=1S/2C17H20O4/c2*1-11(2)5-4-6-12(3)9-16(19)14-10-13(17(20)21)7-8-15(14)18/h2*5,7-10,18H,4,6H2,1-3H3,(H,20,21)/b12-9+;12-9-
InChIKeyJIGRANMALJAJSO-OHQZQZEKSA-N
XLogP7.93
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 57.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-(2,5-dihydroxyphenyl)-2,6-dimethyl-8-oxoocta-2,6-dienoic acid
CID 76609559
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
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-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
1-(3-bromo-2,5-dihydroxyphenyl)-3,7-dimethylocta-2,6-dien-1-one
CID 162941077
4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
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
S-phenyl 3,7-dimethylocta-2,6-dienethioate
CID 71317744
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid (CID 71598391) is 3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid is CC(C)=CCC/C(C)=C/C(=O)c1cc(C(=O)O)ccc1O.CC(C)=CCC/C(C)=C\C(=O)c1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid?
The InChIKey is JIGRANMALJAJSO-OHQZQZEKSA-N. The full InChI is InChI=1S/2C17H20O4/c2*1-11(2)5-4-6-12(3)9-16(19)14-10-13(17(20)21)7-8-15(14)18/h2*5,7-10,18H,4,6H2,1-3H3,(H,20,21)/b12-9+;12-9-.
What are the key properties of 3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid?
3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid has a molecular weight of 576.69 g/mol, XLogP of 7.93, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 71598391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).