[(E)-7-methylnon-5-enyl] acetate

C12H22O2 — CID 170849159

IUPAC[(E)-7-methylnon-5-enyl] acetate
SMILESCCC(C)/C=C/CCCCOC(C)=O
InChIInChI=1S/C12H22O2/c1-4-11(2)9-7-5-6-8-10-14-12(3)13/h7,9,11H,4-6,8,10H2,1-3H3/b9-7+
InChIKeyRKOQSFLWQXTLMX-VQHVLOKHSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds7

About [(E)-7-methylnon-5-enyl] acetate

[(E)-7-methylnon-5-enyl] acetate (PubChem CID 170849159) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [(E)-7-methylnon-5-enyl] acetate.

Molecular Properties

Compound Name[(E)-7-methylnon-5-enyl] acetate
PubChem CID170849159
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[(E)-7-methylnon-5-enyl] acetate
SMILESCCC(C)/C=C/CCCCOC(C)=O
InChIInChI=1S/C12H22O2/c1-4-11(2)9-7-5-6-8-10-14-12(3)13/h7,9,11H,4-6,8,10H2,1-3H3/b9-7+
InChIKeyRKOQSFLWQXTLMX-VQHVLOKHSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(Z,8R)-8-methyldec-6-enyl] acetate
CID 134900865
7-methyloct-5-enyl acetate
CID 146842876
[(Z)-9-methylpentadec-10-enyl] acetate
CID 5364576
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
20-acetyloxyicos-11-enyl acetate
CID 537116
[(Z)-dec-5-enyl] acetate
CID 5363513
[(Z)-8-methylnon-5-enyl] acetate
CID 170849168
octadec-8-enyl acetate
CID 538134
[(Z)-tridec-10-enyl] acetate
CID 13086957
[(Z)-octadec-13-enyl] acetate
CID 5363293
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743

Frequently Asked Questions

What is the IUPAC name of [(E)-7-methylnon-5-enyl] acetate?
The IUPAC name of [(E)-7-methylnon-5-enyl] acetate (CID 170849159) is [(E)-7-methylnon-5-enyl] acetate.
What is the SMILES notation for [(E)-7-methylnon-5-enyl] acetate?
The canonical SMILES for [(E)-7-methylnon-5-enyl] acetate is CCC(C)/C=C/CCCCOC(C)=O.
What is the InChIKey of [(E)-7-methylnon-5-enyl] acetate?
The InChIKey is RKOQSFLWQXTLMX-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-11(2)9-7-5-6-8-10-14-12(3)13/h7,9,11H,4-6,8,10H2,1-3H3/b9-7+.
What are the key properties of [(E)-7-methylnon-5-enyl] acetate?
[(E)-7-methylnon-5-enyl] acetate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-methylnon-5-enyl] acetate is sourced from PubChem (CID 170849159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).