(Z)-4-methylhex-3-en-2-one

C7H12O — CID 12930146

IUPAC(Z)-4-methylhex-3-en-2-one
SMILESCC/C(C)=C\C(C)=O
InChIInChI=1S/C7H12O/c1-4-6(2)5-7(3)8/h5H,4H2,1-3H3/b6-5-
InChIKeyBGTFWRDJZNCBCV-WAYWQWQTSA-N
MW112.17 g/mol
LogP1.93
Rot. Bonds2

About (Z)-4-methylhex-3-en-2-one

(Z)-4-methylhex-3-en-2-one (PubChem CID 12930146) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is (Z)-4-methylhex-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-methylhex-3-en-2-one
PubChem CID12930146
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name(Z)-4-methylhex-3-en-2-one
SMILESCC/C(C)=C\C(C)=O
InChIInChI=1S/C7H12O/c1-4-6(2)5-7(3)8/h5H,4H2,1-3H3/b6-5-
InChIKeyBGTFWRDJZNCBCV-WAYWQWQTSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-methylhex-3-en-2-one?
The IUPAC name of (Z)-4-methylhex-3-en-2-one (CID 12930146) is (Z)-4-methylhex-3-en-2-one.
What is the SMILES notation for (Z)-4-methylhex-3-en-2-one?
The canonical SMILES for (Z)-4-methylhex-3-en-2-one is CC/C(C)=C\C(C)=O.
What is the InChIKey of (Z)-4-methylhex-3-en-2-one?
The InChIKey is BGTFWRDJZNCBCV-WAYWQWQTSA-N. The full InChI is InChI=1S/C7H12O/c1-4-6(2)5-7(3)8/h5H,4H2,1-3H3/b6-5-.
What are the key properties of (Z)-4-methylhex-3-en-2-one?
(Z)-4-methylhex-3-en-2-one has a molecular weight of 112.17 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methylhex-3-en-2-one is sourced from PubChem (CID 12930146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).