[(2E,7E)-3,7-dimethyl-4-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-ynyl] acetate

C22H30O3 — CID 89310788

IUPAC[(2E,7E)-3,7-dimethyl-4-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-ynyl] acetate
SMILESCC(=O)OC/C=C(\C)C(=O)C#C/C(C)=C/CC1=C(C)CCCC1(C)C
InChIInChI=1S/C22H30O3/c1-16(9-11-20-17(2)8-7-14-22(20,5)6)10-12-21(24)18(3)13-15-25-19(4)23/h9,13H,7-8,11,14-15H2,1-6H3/b16-9+,18-13+
InChIKeyHWTAHDYIVQEYSX-QCEWELCBSA-N
MW342.48 g/mol
LogP4.93
Rot. Bonds5

About [(2E,7E)-3,7-dimethyl-4-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-ynyl] acetate

[(2E,7E)-3,7-dimethyl-4-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-ynyl] acetate (PubChem CID 89310788) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is [(2E,7E)-3,7-dimethyl-4-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-ynyl] acetate.

Molecular Properties

Compound Name[(2E,7E)-3,7-dimethyl-4-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-ynyl] acetate
PubChem CID89310788
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name[(2E,7E)-3,7-dimethyl-4-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-ynyl] acetate
SMILESCC(=O)OC/C=C(\C)C(=O)C#C/C(C)=C/CC1=C(C)CCCC1(C)C
InChIInChI=1S/C22H30O3/c1-16(9-11-20-17(2)8-7-14-22(20,5)6)10-12-21(24)18(3)13-15-25-19(4)23/h9,13H,7-8,11,14-15H2,1-6H3/b16-9+,18-13+
InChIKeyHWTAHDYIVQEYSX-QCEWELCBSA-N
XLogP4.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2E,7E)-3,7-dimethyl-4-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-ynyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2E,7E)-3,7-dimethyl-4-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-ynyl] acetate?
The IUPAC name of [(2E,7E)-3,7-dimethyl-4-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-ynyl] acetate (CID 89310788) is [(2E,7E)-3,7-dimethyl-4-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-ynyl] acetate.
What is the SMILES notation for [(2E,7E)-3,7-dimethyl-4-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-ynyl] acetate?
The canonical SMILES for [(2E,7E)-3,7-dimethyl-4-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-ynyl] acetate is CC(=O)OC/C=C(\C)C(=O)C#C/C(C)=C/CC1=C(C)CCCC1(C)C.
What is the InChIKey of [(2E,7E)-3,7-dimethyl-4-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-ynyl] acetate?
The InChIKey is HWTAHDYIVQEYSX-QCEWELCBSA-N. The full InChI is InChI=1S/C22H30O3/c1-16(9-11-20-17(2)8-7-14-22(20,5)6)10-12-21(24)18(3)13-15-25-19(4)23/h9,13H,7-8,11,14-15H2,1-6H3/b16-9+,18-13+.
What are the key properties of [(2E,7E)-3,7-dimethyl-4-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-ynyl] acetate?
[(2E,7E)-3,7-dimethyl-4-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-ynyl] acetate has a molecular weight of 342.48 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,7E)-3,7-dimethyl-4-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-ynyl] acetate is sourced from PubChem (CID 89310788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).