1-but-2-enoxy-3,4-dimethylhexan-2-one

C12H22O2 — CID 76672886

IUPAC1-but-2-enoxy-3,4-dimethylhexan-2-one
SMILESCC=CCOCC(=O)C(C)C(C)CC
InChIInChI=1S/C12H22O2/c1-5-7-8-14-9-12(13)11(4)10(3)6-2/h5,7,10-11H,6,8-9H2,1-4H3
InChIKeyRWMORBRBPQEHKE-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.83
Rot. Bonds7

About 1-but-2-enoxy-3,4-dimethylhexan-2-one

1-but-2-enoxy-3,4-dimethylhexan-2-one (PubChem CID 76672886) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-but-2-enoxy-3,4-dimethylhexan-2-one.

Molecular Properties

Compound Name1-but-2-enoxy-3,4-dimethylhexan-2-one
PubChem CID76672886
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-but-2-enoxy-3,4-dimethylhexan-2-one
SMILESCC=CCOCC(=O)C(C)C(C)CC
InChIInChI=1S/C12H22O2/c1-5-7-8-14-9-12(13)11(4)10(3)6-2/h5,7,10-11H,6,8-9H2,1-4H3
InChIKeyRWMORBRBPQEHKE-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

but-2-enyl 2-methylbutanoate
CID 3024251
1-[(E)-but-2-enoxy]pentan-3-one
CID 166515002
(E)-1-[(E)-but-2-enoxy]but-2-ene;ethane-1,2-diol
CID 87839442
2-but-2-enoxycarbonylbutanoic acid
CID 71372006
3-[(Z)-but-2-enoxy]propanoic acid
CID 10351812
[(E)-but-2-enyl] 2,2-dibromoacetate
CID 19833073
butan-2-yl (E)-hex-4-enoate
CID 167677654
3-[(E)-but-2-enoxy]propanamide
CID 62276924
1,1,1-trifluoro-4,5-dimethylheptan-3-one
CID 123736414
methyl 2-bromo-3-[(E)-but-2-enoxy]propanoate
CID 81092651
(Z)-4,5-dimethylhept-2-en-3-ol
CID 5366237
(2R,3R)-2,3-dimethylpentanamide
CID 170847775

Frequently Asked Questions

What is the IUPAC name of 1-but-2-enoxy-3,4-dimethylhexan-2-one?
The IUPAC name of 1-but-2-enoxy-3,4-dimethylhexan-2-one (CID 76672886) is 1-but-2-enoxy-3,4-dimethylhexan-2-one.
What is the SMILES notation for 1-but-2-enoxy-3,4-dimethylhexan-2-one?
The canonical SMILES for 1-but-2-enoxy-3,4-dimethylhexan-2-one is CC=CCOCC(=O)C(C)C(C)CC.
What is the InChIKey of 1-but-2-enoxy-3,4-dimethylhexan-2-one?
The InChIKey is RWMORBRBPQEHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-7-8-14-9-12(13)11(4)10(3)6-2/h5,7,10-11H,6,8-9H2,1-4H3.
What are the key properties of 1-but-2-enoxy-3,4-dimethylhexan-2-one?
1-but-2-enoxy-3,4-dimethylhexan-2-one has a molecular weight of 198.31 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enoxy-3,4-dimethylhexan-2-one is sourced from PubChem (CID 76672886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).