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

C10H16O2 — CID 139265603

IUPAC(E)-1-(3-methyloxiran-2-yl)hept-2-en-1-one
SMILESCCCC/C=C/C(=O)C1OC1C
InChIInChI=1S/C10H16O2/c1-3-4-5-6-7-9(11)10-8(2)12-10/h6-8,10H,3-5H2,1-2H3/b7-6+
InChIKeyYFEVQDCHTDBWFZ-VOTSOKGWSA-N
MW168.24 g/mol
LogP2.09
Rot. Bonds5

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

(E)-1-(3-methyloxiran-2-yl)hept-2-en-1-one (PubChem CID 139265603) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (E)-1-(3-methyloxiran-2-yl)hept-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-methyloxiran-2-yl)hept-2-en-1-one
PubChem CID139265603
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(E)-1-(3-methyloxiran-2-yl)hept-2-en-1-one
SMILESCCCC/C=C/C(=O)C1OC1C
InChIInChI=1S/C10H16O2/c1-3-4-5-6-7-9(11)10-8(2)12-10/h6-8,10H,3-5H2,1-2H3/b7-6+
InChIKeyYFEVQDCHTDBWFZ-VOTSOKGWSA-N
XLogP2.09
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-Dimethyloxiran-2-yl)-3-methylbut-2-en-1-one
CID 130027980
(E)-1-(3-butyloxiran-2-yl)hept-2-en-1-one
CID 14297179
(E)-1-(2,3-dimethyloxiran-2-yl)hept-2-en-1-one
CID 14297181
3-Methyl-2,3-epoxY-4-keto-hepten-5
CID 14493050
7-Oxabicyclo[4.1.0]hept-3-en-2-one
CID 19978898
1-(Oxiran-2-yl)-1-[1-(oxiran-2-yl)-2-oxopent-3-enoxy]pent-3-en-2-one
CID 57143919
(E)-1-(oxiran-2-yl)but-2-en-1-one
CID 59360633
(5S)-5-butoxycyclohex-2-en-1-one
CID 68025969
5-Ethoxycyclohex-2-ene-1,4-dione
CID 70178664
5-Pentoxycyclopent-2-en-1-one
CID 70453362
(E)-1-(oxiran-2-yl)-1-[(E)-1-(oxiran-2-yl)-2-oxopent-3-enoxy]pent-3-en-2-one
CID 87698636
(E)-4-methyl-1-(oxiran-2-yl)pent-2-en-1-one
CID 89002141

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methyloxiran-2-yl)hept-2-en-1-one?
The IUPAC name of (E)-1-(3-methyloxiran-2-yl)hept-2-en-1-one (CID 139265603) is (E)-1-(3-methyloxiran-2-yl)hept-2-en-1-one.
What is the SMILES notation for (E)-1-(3-methyloxiran-2-yl)hept-2-en-1-one?
The canonical SMILES for (E)-1-(3-methyloxiran-2-yl)hept-2-en-1-one is CCCC/C=C/C(=O)C1OC1C.
What is the InChIKey of (E)-1-(3-methyloxiran-2-yl)hept-2-en-1-one?
The InChIKey is YFEVQDCHTDBWFZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-4-5-6-7-9(11)10-8(2)12-10/h6-8,10H,3-5H2,1-2H3/b7-6+.
What are the key properties of (E)-1-(3-methyloxiran-2-yl)hept-2-en-1-one?
(E)-1-(3-methyloxiran-2-yl)hept-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 2.09, 5 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)hept-2-en-1-one is sourced from PubChem (CID 139265603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).