(2E,5Z)-2-methoxy-5,9-dimethylcyclonona-2,5-dien-1-one

C12H18O2 — CID 14775793

IUPAC(2E,5Z)-2-methoxy-5,9-dimethylcyclonona-2,5-dien-1-one
SMILESCO/C1=C/C/C(C)=C\CCC(C)C1=O
InChIInChI=1S/C12H18O2/c1-9-5-4-6-10(2)12(13)11(14-3)8-7-9/h5,8,10H,4,6-7H2,1-3H3/b9-5-,11-8+
InChIKeyAGXBLMKGIFJLIB-WZGGBKBVSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds1

About (2E,5Z)-2-methoxy-5,9-dimethylcyclonona-2,5-dien-1-one

(2E,5Z)-2-methoxy-5,9-dimethylcyclonona-2,5-dien-1-one (PubChem CID 14775793) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (2E,5Z)-2-methoxy-5,9-dimethylcyclonona-2,5-dien-1-one.

Molecular Properties

Compound Name(2E,5Z)-2-methoxy-5,9-dimethylcyclonona-2,5-dien-1-one
PubChem CID14775793
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(2E,5Z)-2-methoxy-5,9-dimethylcyclonona-2,5-dien-1-one
SMILESCO/C1=C/C/C(C)=C\CCC(C)C1=O
InChIInChI=1S/C12H18O2/c1-9-5-4-6-10(2)12(13)11(14-3)8-7-9/h5,8,10H,4,6-7H2,1-3H3/b9-5-,11-8+
InChIKeyAGXBLMKGIFJLIB-WZGGBKBVSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-2-methoxy-5,9-dimethylcyclonona-2,5-dien-1-one?
The IUPAC name of (2E,5Z)-2-methoxy-5,9-dimethylcyclonona-2,5-dien-1-one (CID 14775793) is (2E,5Z)-2-methoxy-5,9-dimethylcyclonona-2,5-dien-1-one.
What is the SMILES notation for (2E,5Z)-2-methoxy-5,9-dimethylcyclonona-2,5-dien-1-one?
The canonical SMILES for (2E,5Z)-2-methoxy-5,9-dimethylcyclonona-2,5-dien-1-one is CO/C1=C/C/C(C)=C\CCC(C)C1=O.
What is the InChIKey of (2E,5Z)-2-methoxy-5,9-dimethylcyclonona-2,5-dien-1-one?
The InChIKey is AGXBLMKGIFJLIB-WZGGBKBVSA-N. The full InChI is InChI=1S/C12H18O2/c1-9-5-4-6-10(2)12(13)11(14-3)8-7-9/h5,8,10H,4,6-7H2,1-3H3/b9-5-,11-8+.
What are the key properties of (2E,5Z)-2-methoxy-5,9-dimethylcyclonona-2,5-dien-1-one?
(2E,5Z)-2-methoxy-5,9-dimethylcyclonona-2,5-dien-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-2-methoxy-5,9-dimethylcyclonona-2,5-dien-1-one is sourced from PubChem (CID 14775793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).