[(E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpent-2-en-4-ynyl] acetate

C19H26O4 — CID 14192533

IUPAC[(E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpent-2-en-4-ynyl] acetate
SMILESCC(=O)OC/C=C(\C)C#CC1=C(C)CC(OC(C)=O)CC1(C)C
InChIInChI=1S/C19H26O4/c1-13(9-10-22-15(3)20)7-8-18-14(2)11-17(23-16(4)21)12-19(18,5)6/h9,17H,10-12H2,1-6H3/b13-9+
InChIKeyVTWIPBUIGMOKBO-UKTHLTGXSA-N
MW318.41 g/mol
LogP3.57
Rot. Bonds3

About [(E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpent-2-en-4-ynyl] acetate

[(E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpent-2-en-4-ynyl] acetate (PubChem CID 14192533) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is [(E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpent-2-en-4-ynyl] acetate.

Molecular Properties

Compound Name[(E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpent-2-en-4-ynyl] acetate
PubChem CID14192533
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name[(E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpent-2-en-4-ynyl] acetate
SMILESCC(=O)OC/C=C(\C)C#CC1=C(C)CC(OC(C)=O)CC1(C)C
InChIInChI=1S/C19H26O4/c1-13(9-10-22-15(3)20)7-8-18-14(2)11-17(23-16(4)21)12-19(18,5)6/h9,17H,10-12H2,1-6H3/b13-9+
InChIKeyVTWIPBUIGMOKBO-UKTHLTGXSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpent-2-en-4-ynyl] acetate?
The IUPAC name of [(E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpent-2-en-4-ynyl] acetate (CID 14192533) is [(E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpent-2-en-4-ynyl] acetate.
What is the SMILES notation for [(E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpent-2-en-4-ynyl] acetate?
The canonical SMILES for [(E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpent-2-en-4-ynyl] acetate is CC(=O)OC/C=C(\C)C#CC1=C(C)CC(OC(C)=O)CC1(C)C.
What is the InChIKey of [(E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpent-2-en-4-ynyl] acetate?
The InChIKey is VTWIPBUIGMOKBO-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H26O4/c1-13(9-10-22-15(3)20)7-8-18-14(2)11-17(23-16(4)21)12-19(18,5)6/h9,17H,10-12H2,1-6H3/b13-9+.
What are the key properties of [(E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpent-2-en-4-ynyl] acetate?
[(E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpent-2-en-4-ynyl] acetate has a molecular weight of 318.41 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpent-2-en-4-ynyl] acetate is sourced from PubChem (CID 14192533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).