[(E)-3-methyl-7-oxooct-2-enyl] acetate

C11H18O3 — CID 11019848

IUPAC[(E)-3-methyl-7-oxooct-2-enyl] acetate
SMILESCC(=O)CCC/C(C)=C/COC(C)=O
InChIInChI=1S/C11H18O3/c1-9(5-4-6-10(2)12)7-8-14-11(3)13/h7H,4-6,8H2,1-3H3/b9-7+
InChIKeyNBRKUWOQALOGSK-VQHVLOKHSA-N
MW198.26 g/mol
LogP2.26
Rot. Bonds6

About [(E)-3-methyl-7-oxooct-2-enyl] acetate

[(E)-3-methyl-7-oxooct-2-enyl] acetate (PubChem CID 11019848) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is [(E)-3-methyl-7-oxooct-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-methyl-7-oxooct-2-enyl] acetate
PubChem CID11019848
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name[(E)-3-methyl-7-oxooct-2-enyl] acetate
SMILESCC(=O)CCC/C(C)=C/COC(C)=O
InChIInChI=1S/C11H18O3/c1-9(5-4-6-10(2)12)7-8-14-11(3)13/h7H,4-6,8H2,1-3H3/b9-7+
InChIKeyNBRKUWOQALOGSK-VQHVLOKHSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-3-methyl-7-oxooct-2-enyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-3-methylundec-2-enyl] acetate
CID 161431126
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
methyl (E)-6-acetyloxy-4-methylhex-4-enoate
CID 10878162
7-oxooct-2-enyl acetate
CID 71362074
[(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
CID 10878979
3-methylbut-2-enyl acetate
CID 87304509
[(Z)-5-(1,3-dioxolan-2-yl)-3-methylpent-2-enyl] acetate
CID 10703831
methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate
CID 6536858
[5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate
CID 118210858
[(E)-3-methyl-7-methylidenenon-2-enyl] propanoate
CID 139354590
[(E)-5-[(2S)-3,3-dimethylaziridin-2-yl]-3-methylpent-2-enyl] acetate
CID 99770169
[(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate
CID 21159763

Frequently Asked Questions

What is the IUPAC name of [(E)-3-methyl-7-oxooct-2-enyl] acetate?
The IUPAC name of [(E)-3-methyl-7-oxooct-2-enyl] acetate (CID 11019848) is [(E)-3-methyl-7-oxooct-2-enyl] acetate.
What is the SMILES notation for [(E)-3-methyl-7-oxooct-2-enyl] acetate?
The canonical SMILES for [(E)-3-methyl-7-oxooct-2-enyl] acetate is CC(=O)CCC/C(C)=C/COC(C)=O.
What is the InChIKey of [(E)-3-methyl-7-oxooct-2-enyl] acetate?
The InChIKey is NBRKUWOQALOGSK-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H18O3/c1-9(5-4-6-10(2)12)7-8-14-11(3)13/h7H,4-6,8H2,1-3H3/b9-7+.
What are the key properties of [(E)-3-methyl-7-oxooct-2-enyl] acetate?
[(E)-3-methyl-7-oxooct-2-enyl] acetate has a molecular weight of 198.26 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyl-7-oxooct-2-enyl] acetate is sourced from PubChem (CID 11019848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).