[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate

C23H34O4 — CID 177067667

IUPAC[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate
SMILESCCCCCC1=CC(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1OC(C)=O
InChIInChI=1S/C23H34O4/c1-6-7-8-12-19-15-21(25)20(22(26)23(19)27-18(5)24)14-13-17(4)11-9-10-16(2)3/h10,13,15,23,25H,6-9,11-12,14H2,1-5H3/b17-13+
InChIKeyBGAUHAPGCZBSPV-GHRIWEEISA-N
MW374.52 g/mol
LogP5.90
Rot. Bonds10

About [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate

[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate (PubChem CID 177067667) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate
PubChem CID177067667
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate
SMILESCCCCCC1=CC(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1OC(C)=O
InChIInChI=1S/C23H34O4/c1-6-7-8-12-19-15-21(25)20(22(26)23(19)27-18(5)24)14-13-17(4)11-9-10-16(2)3/h10,13,15,23,25H,6-9,11-12,14H2,1-5H3/b17-13+
InChIKeyBGAUHAPGCZBSPV-GHRIWEEISA-N
XLogP5.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

APE1/Ref-1 Redox Inhibitor APX3330
CID 6439397
4-Hydroxy-3-nonanoyl-6-octyl-pyran-2-one
CID 54737457
Sch 419560
CID 54710733
3-Decanoyl-4-hydroxy-6-nonyl-pyran-2-one
CID 54736658
6-Heptyl-4-hydroxy-3-octanoyl-pyran-2-one
CID 54678949
3-Hexyl-6-pentyl-4-hydroxyl-2h-pyran-2-one
CID 54678993
[1-(2,5-Dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-10-hydroxydecyl] acetate
CID 137632811
3-Dodecanoyl-4-hydroxy-6-undecylpyran-2-one
CID 54738266
4-Hydroxy-6-methyl-3-tetradecanoylpyran-2-one
CID 145958977
4-Hydroxy-6-methyl-3-tetradecylpyran-2-one
CID 145956048
[(3R,5E)-3-hydroxy-2-methyl-5-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-5-en-2-ylidene]-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate
CID 86287607
3-Heptyl-6-hexyl-4-hydroxypyran-2-one
CID 137632123

Frequently Asked Questions

What is the IUPAC name of [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate (CID 177067667) is [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate is CCCCCC1=CC(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1OC(C)=O.
What is the InChIKey of [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is BGAUHAPGCZBSPV-GHRIWEEISA-N. The full InChI is InChI=1S/C23H34O4/c1-6-7-8-12-19-15-21(25)20(22(26)23(19)27-18(5)24)14-13-17(4)11-9-10-16(2)3/h10,13,15,23,25H,6-9,11-12,14H2,1-5H3/b17-13+.
What are the key properties of [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate?
[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 374.52 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 177067667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).