4,8-dimethylnona-3,7-dien-2-yl acetate

C13H22O2 — CID 549546

IUPAC4,8-dimethylnona-3,7-dien-2-yl acetate
SMILESCC(=O)OC(C)C=C(C)CCC=C(C)C
InChIInChI=1S/C13H22O2/c1-10(2)7-6-8-11(3)9-12(4)15-13(5)14/h7,9,12H,6,8H2,1-5H3
InChIKeyAZPPBYINNXLPQZ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.63
Rot. Bonds5

About 4,8-dimethylnona-3,7-dien-2-yl acetate

4,8-dimethylnona-3,7-dien-2-yl acetate (PubChem CID 549546) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 4,8-dimethylnona-3,7-dien-2-yl acetate.

Molecular Properties

Compound Name4,8-dimethylnona-3,7-dien-2-yl acetate
PubChem CID549546
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name4,8-dimethylnona-3,7-dien-2-yl acetate
SMILESCC(=O)OC(C)C=C(C)CCC=C(C)C
InChIInChI=1S/C13H22O2/c1-10(2)7-6-8-11(3)9-12(4)15-13(5)14/h7,9,12H,6,8H2,1-5H3
InChIKeyAZPPBYINNXLPQZ-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
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 4,8-dimethylnona-3,7-dien-2-yl acetate?
The IUPAC name of 4,8-dimethylnona-3,7-dien-2-yl acetate (CID 549546) is 4,8-dimethylnona-3,7-dien-2-yl acetate.
What is the SMILES notation for 4,8-dimethylnona-3,7-dien-2-yl acetate?
The canonical SMILES for 4,8-dimethylnona-3,7-dien-2-yl acetate is CC(=O)OC(C)C=C(C)CCC=C(C)C.
What is the InChIKey of 4,8-dimethylnona-3,7-dien-2-yl acetate?
The InChIKey is AZPPBYINNXLPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-10(2)7-6-8-11(3)9-12(4)15-13(5)14/h7,9,12H,6,8H2,1-5H3.
What are the key properties of 4,8-dimethylnona-3,7-dien-2-yl acetate?
4,8-dimethylnona-3,7-dien-2-yl acetate has a molecular weight of 210.32 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethylnona-3,7-dien-2-yl acetate is sourced from PubChem (CID 549546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).