(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one

C12H20O2 — CID 101043004

IUPAC(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
SMILESC/C=C(/C)C(C)=O.C/C=C(\C)C(C)=O
InChIInChI=1S/2C6H10O/c2*1-4-5(2)6(3)7/h2*4H,1-3H3/b5-4+;5-4-
InChIKeyUBNPPLFOKXFUIC-RIPGEZAJSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds2

About (E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one

(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one (PubChem CID 101043004) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
PubChem CID101043004
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
SMILESC/C=C(/C)C(C)=O.C/C=C(\C)C(C)=O
InChIInChI=1S/2C6H10O/c2*1-4-5(2)6(3)7/h2*4H,1-3H3/b5-4+;5-4-
InChIKeyUBNPPLFOKXFUIC-RIPGEZAJSA-N
XLogP3.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one?
The IUPAC name of (E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one (CID 101043004) is (E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one.
What is the SMILES notation for (E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one?
The canonical SMILES for (E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one is C/C=C(/C)C(C)=O.C/C=C(\C)C(C)=O.
What is the InChIKey of (E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one?
The InChIKey is UBNPPLFOKXFUIC-RIPGEZAJSA-N. The full InChI is InChI=1S/2C6H10O/c2*1-4-5(2)6(3)7/h2*4H,1-3H3/b5-4+;5-4-.
What are the key properties of (E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one?
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one has a molecular weight of 196.29 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one is sourced from PubChem (CID 101043004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).