[(2E,4S)-4,8-dimethylnona-2,7-dien-2-yl] acetate

C13H22O2 — CID 11435767

IUPAC[(2E,4S)-4,8-dimethylnona-2,7-dien-2-yl] acetate
SMILESCC(=O)O/C(C)=C/[C@@H](C)CCC=C(C)C
InChIInChI=1S/C13H22O2/c1-10(2)7-6-8-11(3)9-12(4)15-13(5)14/h7,9,11H,6,8H2,1-5H3/b12-9+/t11-/m0/s1
InChIKeyQYFDFEGOFGSVEE-UTEVDWOZSA-N
MW210.32 g/mol
LogP3.84
Rot. Bonds5

About [(2E,4S)-4,8-dimethylnona-2,7-dien-2-yl] acetate

[(2E,4S)-4,8-dimethylnona-2,7-dien-2-yl] acetate (PubChem CID 11435767) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(2E,4S)-4,8-dimethylnona-2,7-dien-2-yl] acetate.

Molecular Properties

Compound Name[(2E,4S)-4,8-dimethylnona-2,7-dien-2-yl] acetate
PubChem CID11435767
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(2E,4S)-4,8-dimethylnona-2,7-dien-2-yl] acetate
SMILESCC(=O)O/C(C)=C/[C@@H](C)CCC=C(C)C
InChIInChI=1S/C13H22O2/c1-10(2)7-6-8-11(3)9-12(4)15-13(5)14/h7,9,11H,6,8H2,1-5H3/b12-9+/t11-/m0/s1
InChIKeyQYFDFEGOFGSVEE-UTEVDWOZSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4S)-4,8-dimethylnona-2,7-dien-2-yl] acetate?
The IUPAC name of [(2E,4S)-4,8-dimethylnona-2,7-dien-2-yl] acetate (CID 11435767) is [(2E,4S)-4,8-dimethylnona-2,7-dien-2-yl] acetate.
What is the SMILES notation for [(2E,4S)-4,8-dimethylnona-2,7-dien-2-yl] acetate?
The canonical SMILES for [(2E,4S)-4,8-dimethylnona-2,7-dien-2-yl] acetate is CC(=O)O/C(C)=C/[C@@H](C)CCC=C(C)C.
What is the InChIKey of [(2E,4S)-4,8-dimethylnona-2,7-dien-2-yl] acetate?
The InChIKey is QYFDFEGOFGSVEE-UTEVDWOZSA-N. The full InChI is InChI=1S/C13H22O2/c1-10(2)7-6-8-11(3)9-12(4)15-13(5)14/h7,9,11H,6,8H2,1-5H3/b12-9+/t11-/m0/s1.
What are the key properties of [(2E,4S)-4,8-dimethylnona-2,7-dien-2-yl] acetate?
[(2E,4S)-4,8-dimethylnona-2,7-dien-2-yl] acetate has a molecular weight of 210.32 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4S)-4,8-dimethylnona-2,7-dien-2-yl] acetate is sourced from PubChem (CID 11435767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).