(3,7-dimethyl-11-oxododeca-2,6-dienyl) acetate

C16H26O3 — CID 163021182

IUPAC(3,7-dimethyl-11-oxododeca-2,6-dienyl) acetate
SMILESCC(=O)CCCC(C)=CCCC(C)=CCOC(C)=O
InChIInChI=1S/C16H26O3/c1-13(9-6-10-15(3)17)7-5-8-14(2)11-12-19-16(4)18/h7,11H,5-6,8-10,12H2,1-4H3
InChIKeyORRARGJAKXZDCB-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.98
Rot. Bonds9

About (3,7-dimethyl-11-oxododeca-2,6-dienyl) acetate

(3,7-dimethyl-11-oxododeca-2,6-dienyl) acetate (PubChem CID 163021182) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (3,7-dimethyl-11-oxododeca-2,6-dienyl) acetate.

Molecular Properties

Compound Name(3,7-dimethyl-11-oxododeca-2,6-dienyl) acetate
PubChem CID163021182
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(3,7-dimethyl-11-oxododeca-2,6-dienyl) acetate
SMILESCC(=O)CCCC(C)=CCCC(C)=CCOC(C)=O
InChIInChI=1S/C16H26O3/c1-13(9-6-10-15(3)17)7-5-8-14(2)11-12-19-16(4)18/h7,11H,5-6,8-10,12H2,1-4H3
InChIKeyORRARGJAKXZDCB-UHFFFAOYSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Geranyl hexanoate
CID 5365992
Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-
CID 12571389
Eleganolone Acetate
CID 23242742
3,7-Dimethylocta-2,6-dienyl hexanoate
CID 24837
Heptanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6450452
(Z)-3,7-Dimethyl-2,7-octadienyl propionate
CID 5365067
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl propionate
CID 6431104
(E)-3,7-Dimethyl-2,7-octadienyl propionate
CID 6440569
Farnesyl hexanoate, (E,E)-
CID 5352772
[(2E,6E)-3,7,15-trimethyl-11-methylidene-10,13-dioxohexadeca-2,6,14-trienyl] acetate
CID 21575414
Suspensolide
CID 10987139
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl pentanoate
CID 56935989

Frequently Asked Questions

What is the IUPAC name of (3,7-dimethyl-11-oxododeca-2,6-dienyl) acetate?
The IUPAC name of (3,7-dimethyl-11-oxododeca-2,6-dienyl) acetate (CID 163021182) is (3,7-dimethyl-11-oxododeca-2,6-dienyl) acetate.
What is the SMILES notation for (3,7-dimethyl-11-oxododeca-2,6-dienyl) acetate?
The canonical SMILES for (3,7-dimethyl-11-oxododeca-2,6-dienyl) acetate is CC(=O)CCCC(C)=CCCC(C)=CCOC(C)=O.
What is the InChIKey of (3,7-dimethyl-11-oxododeca-2,6-dienyl) acetate?
The InChIKey is ORRARGJAKXZDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-13(9-6-10-15(3)17)7-5-8-14(2)11-12-19-16(4)18/h7,11H,5-6,8-10,12H2,1-4H3.
What are the key properties of (3,7-dimethyl-11-oxododeca-2,6-dienyl) acetate?
(3,7-dimethyl-11-oxododeca-2,6-dienyl) acetate has a molecular weight of 266.38 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dimethyl-11-oxododeca-2,6-dienyl) acetate is sourced from PubChem (CID 163021182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).