(2,6-dimethyl-5-oxooct-7-en-2-yl) acetate

C12H20O3 — CID 11820496

IUPAC(2,6-dimethyl-5-oxooct-7-en-2-yl) acetate
SMILESC=CC(C)C(=O)CCC(C)(C)OC(C)=O
InChIInChI=1S/C12H20O3/c1-6-9(2)11(14)7-8-12(4,5)15-10(3)13/h6,9H,1,7-8H2,2-5H3
InChIKeyWGWCPPHVTUVQRI-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds6

About (2,6-dimethyl-5-oxooct-7-en-2-yl) acetate

(2,6-dimethyl-5-oxooct-7-en-2-yl) acetate (PubChem CID 11820496) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (2,6-dimethyl-5-oxooct-7-en-2-yl) acetate.

Molecular Properties

Compound Name(2,6-dimethyl-5-oxooct-7-en-2-yl) acetate
PubChem CID11820496
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(2,6-dimethyl-5-oxooct-7-en-2-yl) acetate
SMILESC=CC(C)C(=O)CCC(C)(C)OC(C)=O
InChIInChI=1S/C12H20O3/c1-6-9(2)11(14)7-8-12(4,5)15-10(3)13/h6,9H,1,7-8H2,2-5H3
InChIKeyWGWCPPHVTUVQRI-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.50
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

2,6-Dimethyl-7-octen-2-yl acetate
CID 103826
5,5-Dimethyl-3-(2-methylprop-2-en-1-yl)oxolan-2-one
CID 68140814
tert-butyl (2S)-2-methylhex-5-enoate
CID 132557261
Tert-butyl 2-ethenyloctanoate
CID 134890029
2-Methyloct-7-en-2-yl acetate
CID 14356612
Tert-butyl 2-prop-2-enylhexanoate
CID 10798617
2,6-Dimethyl-7-octen-2-yl 3-oxo-butyrate
CID 21932485
Bis(2,6-dimethyloct-7-en-2-yl) butanedioate
CID 54083920
2,6-Dimethyloct-7-en-2-yl 4-oxodecanoate
CID 54127097
Tert-butyl 2-methylhex-5-enoate
CID 54362482
4-(2,6-Dimethyloct-7-en-2-yloxy)-4-oxobutanoic acid
CID 57300747
tert-butyl (2R)-2-methylnon-8-enoate
CID 58289601

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-5-oxooct-7-en-2-yl) acetate?
The IUPAC name of (2,6-dimethyl-5-oxooct-7-en-2-yl) acetate (CID 11820496) is (2,6-dimethyl-5-oxooct-7-en-2-yl) acetate.
What is the SMILES notation for (2,6-dimethyl-5-oxooct-7-en-2-yl) acetate?
The canonical SMILES for (2,6-dimethyl-5-oxooct-7-en-2-yl) acetate is C=CC(C)C(=O)CCC(C)(C)OC(C)=O.
What is the InChIKey of (2,6-dimethyl-5-oxooct-7-en-2-yl) acetate?
The InChIKey is WGWCPPHVTUVQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-9(2)11(14)7-8-12(4,5)15-10(3)13/h6,9H,1,7-8H2,2-5H3.
What are the key properties of (2,6-dimethyl-5-oxooct-7-en-2-yl) acetate?
(2,6-dimethyl-5-oxooct-7-en-2-yl) acetate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-5-oxooct-7-en-2-yl) acetate is sourced from PubChem (CID 11820496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).