3,6-dimethylhept-1-en-3-yl acetate

C11H20O2 — CID 154263841

IUPAC3,6-dimethylhept-1-en-3-yl acetate
SMILESC=CC(C)(CCC(C)C)OC(C)=O
InChIInChI=1S/C11H20O2/c1-6-11(5,13-10(4)12)8-7-9(2)3/h6,9H,1,7-8H2,2-5H3
InChIKeyQVABJBZAHHXHBB-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds5

About 3,6-dimethylhept-1-en-3-yl acetate

3,6-dimethylhept-1-en-3-yl acetate (PubChem CID 154263841) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3,6-dimethylhept-1-en-3-yl acetate.

Molecular Properties

Compound Name3,6-dimethylhept-1-en-3-yl acetate
PubChem CID154263841
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3,6-dimethylhept-1-en-3-yl acetate
SMILESC=CC(C)(CCC(C)C)OC(C)=O
InChIInChI=1S/C11H20O2/c1-6-11(5,13-10(4)12)8-7-9(2)3/h6,9H,1,7-8H2,2-5H3
InChIKeyQVABJBZAHHXHBB-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,7-dimethyl-6-nitroocta-1,7-dien-3-yl) acetate
CID 15102946
(3,7-dimethyl-6-oxoocta-1,7-dien-3-yl) acetate
CID 78065069
[(3R)-5-[(2S,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate
CID 92855270
[(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate
CID 92855269
[(2R)-2-methyl-1-oxohex-5-en-2-yl] acetate
CID 11829866
3,7-dimethylocta-1,6-dien-3-yl acetate;5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 22134021
3,3,6-trimethylheptan-2-one
CID 55274452
2,5-dimethylhexan-2-ol;ethene
CID 144803935
[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate
CID 25021984
[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate
CID 5363453
[5-(2,5-dimethyl-6-methylidenecyclohex-2-en-1-yl)-3-methylpent-1-en-3-yl] acetate
CID 23425312
3,7,11,15-tetramethylhexadec-1-en-3-yl dihydrogen phosphate
CID 58871464

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylhept-1-en-3-yl acetate?
The IUPAC name of 3,6-dimethylhept-1-en-3-yl acetate (CID 154263841) is 3,6-dimethylhept-1-en-3-yl acetate.
What is the SMILES notation for 3,6-dimethylhept-1-en-3-yl acetate?
The canonical SMILES for 3,6-dimethylhept-1-en-3-yl acetate is C=CC(C)(CCC(C)C)OC(C)=O.
What is the InChIKey of 3,6-dimethylhept-1-en-3-yl acetate?
The InChIKey is QVABJBZAHHXHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-6-11(5,13-10(4)12)8-7-9(2)3/h6,9H,1,7-8H2,2-5H3.
What are the key properties of 3,6-dimethylhept-1-en-3-yl acetate?
3,6-dimethylhept-1-en-3-yl acetate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylhept-1-en-3-yl acetate is sourced from PubChem (CID 154263841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).