[(2E)-3-methylnona-2,8-dien-4-yl] acetate

C12H20O2 — CID 134872818

IUPAC[(2E)-3-methylnona-2,8-dien-4-yl] acetate
SMILESC=CCCCC(OC(C)=O)/C(C)=C/C
InChIInChI=1S/C12H20O2/c1-5-7-8-9-12(10(3)6-2)14-11(4)13/h5-6,12H,1,7-9H2,2-4H3/b10-6+
InChIKeySUJHYTSPQSUMNN-UXBLZVDNSA-N
MW196.29 g/mol
LogP3.24
Rot. Bonds6

About [(2E)-3-methylnona-2,8-dien-4-yl] acetate

[(2E)-3-methylnona-2,8-dien-4-yl] acetate (PubChem CID 134872818) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(2E)-3-methylnona-2,8-dien-4-yl] acetate.

Molecular Properties

Compound Name[(2E)-3-methylnona-2,8-dien-4-yl] acetate
PubChem CID134872818
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(2E)-3-methylnona-2,8-dien-4-yl] acetate
SMILESC=CCCCC(OC(C)=O)/C(C)=C/C
InChIInChI=1S/C12H20O2/c1-5-7-8-9-12(10(3)6-2)14-11(4)13/h5-6,12H,1,7-9H2,2-4H3/b10-6+
InChIKeySUJHYTSPQSUMNN-UXBLZVDNSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of [(2E)-3-methylnona-2,8-dien-4-yl] acetate?
The IUPAC name of [(2E)-3-methylnona-2,8-dien-4-yl] acetate (CID 134872818) is [(2E)-3-methylnona-2,8-dien-4-yl] acetate.
What is the SMILES notation for [(2E)-3-methylnona-2,8-dien-4-yl] acetate?
The canonical SMILES for [(2E)-3-methylnona-2,8-dien-4-yl] acetate is C=CCCCC(OC(C)=O)/C(C)=C/C.
What is the InChIKey of [(2E)-3-methylnona-2,8-dien-4-yl] acetate?
The InChIKey is SUJHYTSPQSUMNN-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-7-8-9-12(10(3)6-2)14-11(4)13/h5-6,12H,1,7-9H2,2-4H3/b10-6+.
What are the key properties of [(2E)-3-methylnona-2,8-dien-4-yl] acetate?
[(2E)-3-methylnona-2,8-dien-4-yl] acetate has a molecular weight of 196.29 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3-methylnona-2,8-dien-4-yl] acetate is sourced from PubChem (CID 134872818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).