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

C24H36O4 — CID 177067670

IUPAC[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] propanoate
SMILESCCCCCC1=CC(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1OC(=O)CC
InChIInChI=1S/C24H36O4/c1-6-8-9-13-19-16-21(25)20(23(27)24(19)28-22(26)7-2)15-14-18(5)12-10-11-17(3)4/h11,14,16,24-25H,6-10,12-13,15H2,1-5H3/b18-14+
InChIKeyJZVMNGXNLZZLEA-NBVRZTHBSA-N
MW388.55 g/mol
LogP6.29
Rot. Bonds11

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

[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] propanoate (PubChem CID 177067670) has the molecular formula C24H36O4 and a molecular weight of 388.55 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] propanoate.

Molecular Properties

Compound Name[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] propanoate
PubChem CID177067670
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] propanoate
SMILESCCCCCC1=CC(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1OC(=O)CC
InChIInChI=1S/C24H36O4/c1-6-8-9-13-19-16-21(25)20(23(27)24(19)28-22(26)7-2)15-14-18(5)12-10-11-17(3)4/h11,14,16,24-25H,6-10,12-13,15H2,1-5H3/b18-14+
InChIKeyJZVMNGXNLZZLEA-NBVRZTHBSA-N
XLogP6.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.29
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] propanoate?
The IUPAC name of [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] propanoate (CID 177067670) is [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] propanoate.
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] propanoate?
The canonical SMILES for [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] propanoate is CCCCCC1=CC(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1OC(=O)CC.
What is the InChIKey of [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] propanoate?
The InChIKey is JZVMNGXNLZZLEA-NBVRZTHBSA-N. The full InChI is InChI=1S/C24H36O4/c1-6-8-9-13-19-16-21(25)20(23(27)24(19)28-22(26)7-2)15-14-18(5)12-10-11-17(3)4/h11,14,16,24-25H,6-10,12-13,15H2,1-5H3/b18-14+.
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] propanoate?
[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] propanoate has a molecular weight of 388.55 g/mol, XLogP of 6.29, 11 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] propanoate is sourced from PubChem (CID 177067670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).