[(E,3S)-6-methyloct-5-en-3-yl] acetate

C11H20O2 — CID 102063309

IUPAC[(E,3S)-6-methyloct-5-en-3-yl] acetate
SMILESCC/C(C)=C/C[C@H](CC)OC(C)=O
InChIInChI=1S/C11H20O2/c1-5-9(3)7-8-11(6-2)13-10(4)12/h7,11H,5-6,8H2,1-4H3/b9-7+/t11-/m0/s1
InChIKeyTWCSJEVUBILSBW-DJYGCBNOSA-N
MW184.28 g/mol
LogP3.07
Rot. Bonds5

About [(E,3S)-6-methyloct-5-en-3-yl] acetate

[(E,3S)-6-methyloct-5-en-3-yl] acetate (PubChem CID 102063309) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is [(E,3S)-6-methyloct-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,3S)-6-methyloct-5-en-3-yl] acetate
PubChem CID102063309
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name[(E,3S)-6-methyloct-5-en-3-yl] acetate
SMILESCC/C(C)=C/C[C@H](CC)OC(C)=O
InChIInChI=1S/C11H20O2/c1-5-9(3)7-8-11(6-2)13-10(4)12/h7,11H,5-6,8H2,1-4H3/b9-7+/t11-/m0/s1
InChIKeyTWCSJEVUBILSBW-DJYGCBNOSA-N
XLogP3.07
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 ≤ 53.07
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

prop-2-enyl (E,7R)-7-acetyloxy-4-methylnon-4-enoate
CID 140693492
1-chlorobutan-2-yl acetate
CID 12575174
3-acetyloxypentanoic acid
CID 22152680
1-(methylamino)butan-2-yl acetate
CID 88590803
1-trimethylsilylbutan-2-yl acetate
CID 20661380
(313C)heptan-4-yl acetate
CID 117065532
(1-acetyloxy-3-oxopropyl) acetate
CID 88624567
[(E)-6-methyl-7-(2-methylpropanoylamino)hept-5-en-3-yl] 3-methylbut-3-enoate
CID 138742168
[(3S)-nonan-3-yl] acetate
CID 76967958
[(E)-7-amino-6-methyl-7-oxohept-5-en-3-yl] 2-methylprop-2-enoate
CID 172526451
1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate
CID 158582642
(E)-5-methoxy-2-methylhept-2-enoic acid
CID 87143221

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-6-methyloct-5-en-3-yl] acetate?
The IUPAC name of [(E,3S)-6-methyloct-5-en-3-yl] acetate (CID 102063309) is [(E,3S)-6-methyloct-5-en-3-yl] acetate.
What is the SMILES notation for [(E,3S)-6-methyloct-5-en-3-yl] acetate?
The canonical SMILES for [(E,3S)-6-methyloct-5-en-3-yl] acetate is CC/C(C)=C/C[C@H](CC)OC(C)=O.
What is the InChIKey of [(E,3S)-6-methyloct-5-en-3-yl] acetate?
The InChIKey is TWCSJEVUBILSBW-DJYGCBNOSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-9(3)7-8-11(6-2)13-10(4)12/h7,11H,5-6,8H2,1-4H3/b9-7+/t11-/m0/s1.
What are the key properties of [(E,3S)-6-methyloct-5-en-3-yl] acetate?
[(E,3S)-6-methyloct-5-en-3-yl] acetate has a molecular weight of 184.28 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-6-methyloct-5-en-3-yl] acetate is sourced from PubChem (CID 102063309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).