[(E)-5,5-dimethyl-4-oxohex-2-enyl] acetate

C10H16O3 — CID 100943080

IUPAC[(E)-5,5-dimethyl-4-oxohex-2-enyl] acetate
SMILESCC(=O)OC/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C10H16O3/c1-8(11)13-7-5-6-9(12)10(2,3)4/h5-6H,7H2,1-4H3/b6-5+
InChIKeyCNSCLFUEPFEKBP-AATRIKPKSA-N
MW184.23 g/mol
LogP1.72
Rot. Bonds3

About [(E)-5,5-dimethyl-4-oxohex-2-enyl] acetate

[(E)-5,5-dimethyl-4-oxohex-2-enyl] acetate (PubChem CID 100943080) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is [(E)-5,5-dimethyl-4-oxohex-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5,5-dimethyl-4-oxohex-2-enyl] acetate
PubChem CID100943080
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name[(E)-5,5-dimethyl-4-oxohex-2-enyl] acetate
SMILESCC(=O)OC/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C10H16O3/c1-8(11)13-7-5-6-9(12)10(2,3)4/h5-6H,7H2,1-4H3/b6-5+
InChIKeyCNSCLFUEPFEKBP-AATRIKPKSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-4-amino-4-oxobut-2-enyl] acetate;ethane
CID 169106172
[(E)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate
CID 44514812
(E)-2,2-dimethylhept-4-en-3-one
CID 12757137
4-hydroxybut-2-enyl acetate
CID 54073989
[(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate
CID 101000206
4-ethoxypenta-2,4-dienyl acetate
CID 123296017
(Z)-2,2-dimethyloct-4-en-3-one
CID 131248601
[(2E,4E)-4-methylocta-2,4-dienyl] acetate
CID 21472571
2,2-dimethylpropanoyloxymethyl (E)-6,6-dimethyl-5-oxohept-3-enoate
CID 90394266
diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101152407
[(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate
CID 11127322
3-methylbut-2-enyl acetate
CID 87304509

Frequently Asked Questions

What is the IUPAC name of [(E)-5,5-dimethyl-4-oxohex-2-enyl] acetate?
The IUPAC name of [(E)-5,5-dimethyl-4-oxohex-2-enyl] acetate (CID 100943080) is [(E)-5,5-dimethyl-4-oxohex-2-enyl] acetate.
What is the SMILES notation for [(E)-5,5-dimethyl-4-oxohex-2-enyl] acetate?
The canonical SMILES for [(E)-5,5-dimethyl-4-oxohex-2-enyl] acetate is CC(=O)OC/C=C/C(=O)C(C)(C)C.
What is the InChIKey of [(E)-5,5-dimethyl-4-oxohex-2-enyl] acetate?
The InChIKey is CNSCLFUEPFEKBP-AATRIKPKSA-N. The full InChI is InChI=1S/C10H16O3/c1-8(11)13-7-5-6-9(12)10(2,3)4/h5-6H,7H2,1-4H3/b6-5+.
What are the key properties of [(E)-5,5-dimethyl-4-oxohex-2-enyl] acetate?
[(E)-5,5-dimethyl-4-oxohex-2-enyl] acetate has a molecular weight of 184.23 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5,5-dimethyl-4-oxohex-2-enyl] acetate is sourced from PubChem (CID 100943080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).