(E)-1-(3-methyloxiran-2-yl)hex-1-en-3-one

C9H14O2 — CID 71480856

IUPAC(E)-1-(3-methyloxiran-2-yl)hex-1-en-3-one
SMILESCCCC(=O)/C=C/C1OC1C
InChIInChI=1S/C9H14O2/c1-3-4-8(10)5-6-9-7(2)11-9/h5-7,9H,3-4H2,1-2H3/b6-5+
InChIKeyMSFSCYPXFOYPGO-AATRIKPKSA-N
MW154.21 g/mol
LogP1.70
Rot. Bonds4

About (E)-1-(3-methyloxiran-2-yl)hex-1-en-3-one

(E)-1-(3-methyloxiran-2-yl)hex-1-en-3-one (PubChem CID 71480856) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (E)-1-(3-methyloxiran-2-yl)hex-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3-methyloxiran-2-yl)hex-1-en-3-one
PubChem CID71480856
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(E)-1-(3-methyloxiran-2-yl)hex-1-en-3-one
SMILESCCCC(=O)/C=C/C1OC1C
InChIInChI=1S/C9H14O2/c1-3-4-8(10)5-6-9-7(2)11-9/h5-7,9H,3-4H2,1-2H3/b6-5+
InChIKeyMSFSCYPXFOYPGO-AATRIKPKSA-N
XLogP1.70
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methyloxiran-2-yl)hex-1-en-3-one?
The IUPAC name of (E)-1-(3-methyloxiran-2-yl)hex-1-en-3-one (CID 71480856) is (E)-1-(3-methyloxiran-2-yl)hex-1-en-3-one.
What is the SMILES notation for (E)-1-(3-methyloxiran-2-yl)hex-1-en-3-one?
The canonical SMILES for (E)-1-(3-methyloxiran-2-yl)hex-1-en-3-one is CCCC(=O)/C=C/C1OC1C.
What is the InChIKey of (E)-1-(3-methyloxiran-2-yl)hex-1-en-3-one?
The InChIKey is MSFSCYPXFOYPGO-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-4-8(10)5-6-9-7(2)11-9/h5-7,9H,3-4H2,1-2H3/b6-5+.
What are the key properties of (E)-1-(3-methyloxiran-2-yl)hex-1-en-3-one?
(E)-1-(3-methyloxiran-2-yl)hex-1-en-3-one has a molecular weight of 154.21 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methyloxiran-2-yl)hex-1-en-3-one is sourced from PubChem (CID 71480856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).