(E)-5-chloro-3-methylhex-3-en-2-one

C7H11ClO — CID 13403112

IUPAC(E)-5-chloro-3-methylhex-3-en-2-one
SMILESCC(=O)/C(C)=C/C(C)Cl
InChIInChI=1S/C7H11ClO/c1-5(7(3)9)4-6(2)8/h4,6H,1-3H3/b5-4+
InChIKeyFSEDFKFYTRFRER-SNAWJCMRSA-N
MW146.62 g/mol
LogP2.15
Rot. Bonds2

About (E)-5-chloro-3-methylhex-3-en-2-one

(E)-5-chloro-3-methylhex-3-en-2-one (PubChem CID 13403112) has the molecular formula C7H11ClO and a molecular weight of 146.62 g/mol. Its IUPAC name is (E)-5-chloro-3-methylhex-3-en-2-one.

Molecular Properties

Compound Name(E)-5-chloro-3-methylhex-3-en-2-one
PubChem CID13403112
Molecular FormulaC7H11ClO
Molecular Weight146.62 g/mol
Exact Mass146.05
IUPAC Name(E)-5-chloro-3-methylhex-3-en-2-one
SMILESCC(=O)/C(C)=C/C(C)Cl
InChIInChI=1S/C7H11ClO/c1-5(7(3)9)4-6(2)8/h4,6H,1-3H3/b5-4+
InChIKeyFSEDFKFYTRFRER-SNAWJCMRSA-N
XLogP2.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.62
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5-bromo-3-methylhex-3-en-2-one
CID 163966272
4-chloro-2-methylpent-2-ene
CID 12535659
(E)-5-methoxy-3-methylhex-3-en-2-one
CID 87291247
5,5-dimethoxy-3-methylpent-3-en-2-one
CID 154128160
5-hydroxy-3,8-dimethylnon-3-en-2-one
CID 91315796
(Z)-4-chloro-2-(dimethylamino)pent-2-enoic acid
CID 146230900
(E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid
CID 161004203
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
CID 101043004
2,3-dichlorobutanoic acid
CID 534513
(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one
CID 42643391
bis(3-bromobutan-2-one);bis(3-chlorobutan-2-one)
CID 159251456
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one;propan-2-one
CID 158336786

Frequently Asked Questions

What is the IUPAC name of (E)-5-chloro-3-methylhex-3-en-2-one?
The IUPAC name of (E)-5-chloro-3-methylhex-3-en-2-one (CID 13403112) is (E)-5-chloro-3-methylhex-3-en-2-one.
What is the SMILES notation for (E)-5-chloro-3-methylhex-3-en-2-one?
The canonical SMILES for (E)-5-chloro-3-methylhex-3-en-2-one is CC(=O)/C(C)=C/C(C)Cl.
What is the InChIKey of (E)-5-chloro-3-methylhex-3-en-2-one?
The InChIKey is FSEDFKFYTRFRER-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H11ClO/c1-5(7(3)9)4-6(2)8/h4,6H,1-3H3/b5-4+.
What are the key properties of (E)-5-chloro-3-methylhex-3-en-2-one?
(E)-5-chloro-3-methylhex-3-en-2-one has a molecular weight of 146.62 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-chloro-3-methylhex-3-en-2-one is sourced from PubChem (CID 13403112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).