(4,8-dimethyl-1-oxonon-7-en-4-yl) acetate

C13H22O3 — CID 88729487

IUPAC(4,8-dimethyl-1-oxonon-7-en-4-yl) acetate
SMILESCC(=O)OC(C)(CCC=O)CCC=C(C)C
InChIInChI=1S/C13H22O3/c1-11(2)7-5-8-13(4,9-6-10-14)16-12(3)15/h7,10H,5-6,8-9H2,1-4H3
InChIKeyKBOUIRQXTZQJAH-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.03
Rot. Bonds7

About (4,8-dimethyl-1-oxonon-7-en-4-yl) acetate

(4,8-dimethyl-1-oxonon-7-en-4-yl) acetate (PubChem CID 88729487) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (4,8-dimethyl-1-oxonon-7-en-4-yl) acetate.

Molecular Properties

Compound Name(4,8-dimethyl-1-oxonon-7-en-4-yl) acetate
PubChem CID88729487
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(4,8-dimethyl-1-oxonon-7-en-4-yl) acetate
SMILESCC(=O)OC(C)(CCC=O)CCC=C(C)C
InChIInChI=1S/C13H22O3/c1-11(2)7-5-8-13(4,9-6-10-14)16-12(3)15/h7,10H,5-6,8-9H2,1-4H3
InChIKeyKBOUIRQXTZQJAH-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,8-dimethyl-1-oxonon-7-en-4-yl) acetate?
The IUPAC name of (4,8-dimethyl-1-oxonon-7-en-4-yl) acetate (CID 88729487) is (4,8-dimethyl-1-oxonon-7-en-4-yl) acetate.
What is the SMILES notation for (4,8-dimethyl-1-oxonon-7-en-4-yl) acetate?
The canonical SMILES for (4,8-dimethyl-1-oxonon-7-en-4-yl) acetate is CC(=O)OC(C)(CCC=O)CCC=C(C)C.
What is the InChIKey of (4,8-dimethyl-1-oxonon-7-en-4-yl) acetate?
The InChIKey is KBOUIRQXTZQJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-11(2)7-5-8-13(4,9-6-10-14)16-12(3)15/h7,10H,5-6,8-9H2,1-4H3.
What are the key properties of (4,8-dimethyl-1-oxonon-7-en-4-yl) acetate?
(4,8-dimethyl-1-oxonon-7-en-4-yl) acetate has a molecular weight of 226.32 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,8-dimethyl-1-oxonon-7-en-4-yl) acetate is sourced from PubChem (CID 88729487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).