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

C23H34O4 — CID 177067668

IUPAC[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate
SMILESCCCCCC1=CC(OC(C)=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O
InChIInChI=1S/C23H34O4/c1-6-7-8-12-19-15-21(27-18(5)24)20(23(26)22(19)25)14-13-17(4)11-9-10-16(2)3/h10,13,15,21,26H,6-9,11-12,14H2,1-5H3/b17-13+
InChIKeyYNEUCFJCLDSWCU-GHRIWEEISA-N
MW374.52 g/mol
LogP5.90
Rot. Bonds10

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

[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate (PubChem CID 177067668) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate.

Molecular Properties

Compound Name[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate
PubChem CID177067668
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate
SMILESCCCCCC1=CC(OC(C)=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O
InChIInChI=1S/C23H34O4/c1-6-7-8-12-19-15-21(27-18(5)24)20(23(26)22(19)25)14-13-17(4)11-9-10-16(2)3/h10,13,15,21,26H,6-9,11-12,14H2,1-5H3/b17-13+
InChIKeyYNEUCFJCLDSWCU-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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Frequently Asked Questions

What is the IUPAC name of [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate?
The IUPAC name of [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate (CID 177067668) is [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate.
What is the SMILES notation for [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate?
The canonical SMILES for [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate is CCCCCC1=CC(OC(C)=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O.
What is the InChIKey of [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate?
The InChIKey is YNEUCFJCLDSWCU-GHRIWEEISA-N. The full InChI is InChI=1S/C23H34O4/c1-6-7-8-12-19-15-21(27-18(5)24)20(23(26)22(19)25)14-13-17(4)11-9-10-16(2)3/h10,13,15,21,26H,6-9,11-12,14H2,1-5H3/b17-13+.
What are the key properties of [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate?
[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-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 [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate is sourced from PubChem (CID 177067668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).