[(2E,4E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl] acetate

C19H28O4 — CID 11809375

IUPAC[(2E,4E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl] acetate
SMILESCC(=O)OC/C=C(C)/C=C/C1=C(C)CC(OC(C)=O)CC1(C)C
InChIInChI=1S/C19H28O4/c1-13(9-10-22-15(3)20)7-8-18-14(2)11-17(23-16(4)21)12-19(18,5)6/h7-9,17H,10-12H2,1-6H3/b8-7+,13-9+
InChIKeyYRXOFFGSFUDICN-NJHPPEEMSA-N
MW320.43 g/mol
LogP4.12
Rot. Bonds5

About [(2E,4E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl] acetate

[(2E,4E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl] acetate (PubChem CID 11809375) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is [(2E,4E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl] acetate.

Molecular Properties

Compound Name[(2E,4E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl] acetate
PubChem CID11809375
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name[(2E,4E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl] acetate
SMILESCC(=O)OC/C=C(C)/C=C/C1=C(C)CC(OC(C)=O)CC1(C)C
InChIInChI=1S/C19H28O4/c1-13(9-10-22-15(3)20)7-8-18-14(2)11-17(23-16(4)21)12-19(18,5)6/h7-9,17H,10-12H2,1-6H3/b8-7+,13-9+
InChIKeyYRXOFFGSFUDICN-NJHPPEEMSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl] acetate?
The IUPAC name of [(2E,4E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl] acetate (CID 11809375) is [(2E,4E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl] acetate.
What is the SMILES notation for [(2E,4E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl] acetate?
The canonical SMILES for [(2E,4E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl] acetate is CC(=O)OC/C=C(C)/C=C/C1=C(C)CC(OC(C)=O)CC1(C)C.
What is the InChIKey of [(2E,4E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl] acetate?
The InChIKey is YRXOFFGSFUDICN-NJHPPEEMSA-N. The full InChI is InChI=1S/C19H28O4/c1-13(9-10-22-15(3)20)7-8-18-14(2)11-17(23-16(4)21)12-19(18,5)6/h7-9,17H,10-12H2,1-6H3/b8-7+,13-9+.
What are the key properties of [(2E,4E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl] acetate?
[(2E,4E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl] acetate has a molecular weight of 320.43 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl] acetate is sourced from PubChem (CID 11809375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).