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

C14H24O2 — CID 139265604

IUPAC(E)-1-(3-butyl-2-methyloxiran-2-yl)hept-2-en-1-one
SMILESCCCC/C=C/C(=O)C1(C)OC1CCCC
InChIInChI=1S/C14H24O2/c1-4-6-8-9-10-12(15)14(3)13(16-14)11-7-5-2/h9-10,13H,4-8,11H2,1-3H3/b10-9+
InChIKeyXDPSKMCKXPXRGI-MDZDMXLPSA-N
MW224.34 g/mol
LogP3.65
Rot. Bonds8

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

(E)-1-(3-butyl-2-methyloxiran-2-yl)hept-2-en-1-one (PubChem CID 139265604) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (E)-1-(3-butyl-2-methyloxiran-2-yl)hept-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-butyl-2-methyloxiran-2-yl)hept-2-en-1-one
PubChem CID139265604
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(E)-1-(3-butyl-2-methyloxiran-2-yl)hept-2-en-1-one
SMILESCCCC/C=C/C(=O)C1(C)OC1CCCC
InChIInChI=1S/C14H24O2/c1-4-6-8-9-10-12(15)14(3)13(16-14)11-7-5-2/h9-10,13H,4-8,11H2,1-3H3/b10-9+
InChIKeyXDPSKMCKXPXRGI-MDZDMXLPSA-N
XLogP3.65
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.65
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

6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one
CID 155522167
1,10-Epoxygermacrone
CID 15139241
(1S,6E,10R)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one
CID 86279072
(5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one
CID 171346100
(1R,6Z,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one
CID 101664155
(1R,6E,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one
CID 162879791
4-methyl-1-[(2S,3S)-2-methyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxiran-2-yl]pent-3-en-2-one
CID 162944188
(1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde
CID 162992712
(E)-1-(3-butyloxiran-2-yl)hept-2-en-1-one
CID 14297179
2,6-Dimethyl-2,3-epoxy-p-benzoquinone
CID 86143669
(1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 164675930
1,7-Dimethyl-4-(1-methylethylidene)-11-oxabicyclo[8.1.0]undec-6-en-3-one
CID 71438104

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-butyl-2-methyloxiran-2-yl)hept-2-en-1-one?
The IUPAC name of (E)-1-(3-butyl-2-methyloxiran-2-yl)hept-2-en-1-one (CID 139265604) is (E)-1-(3-butyl-2-methyloxiran-2-yl)hept-2-en-1-one.
What is the SMILES notation for (E)-1-(3-butyl-2-methyloxiran-2-yl)hept-2-en-1-one?
The canonical SMILES for (E)-1-(3-butyl-2-methyloxiran-2-yl)hept-2-en-1-one is CCCC/C=C/C(=O)C1(C)OC1CCCC.
What is the InChIKey of (E)-1-(3-butyl-2-methyloxiran-2-yl)hept-2-en-1-one?
The InChIKey is XDPSKMCKXPXRGI-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H24O2/c1-4-6-8-9-10-12(15)14(3)13(16-14)11-7-5-2/h9-10,13H,4-8,11H2,1-3H3/b10-9+.
What are the key properties of (E)-1-(3-butyl-2-methyloxiran-2-yl)hept-2-en-1-one?
(E)-1-(3-butyl-2-methyloxiran-2-yl)hept-2-en-1-one has a molecular weight of 224.34 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-butyl-2-methyloxiran-2-yl)hept-2-en-1-one is sourced from PubChem (CID 139265604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).