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

C13H22O2 — CID 14297179

IUPAC(E)-1-(3-butyloxiran-2-yl)hept-2-en-1-one
SMILESCCCC/C=C/C(=O)C1OC1CCCC
InChIInChI=1S/C13H22O2/c1-3-5-7-8-9-11(14)13-12(15-13)10-6-4-2/h8-9,12-13H,3-7,10H2,1-2H3/b9-8+
InChIKeyVOQMRZYFUKQZLZ-CMDGGOBGSA-N
MW210.32 g/mol
LogP3.26
Rot. Bonds8

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

(E)-1-(3-butyloxiran-2-yl)hept-2-en-1-one (PubChem CID 14297179) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (E)-1-(3-butyloxiran-2-yl)hept-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-butyloxiran-2-yl)hept-2-en-1-one
PubChem CID14297179
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(E)-1-(3-butyloxiran-2-yl)hept-2-en-1-one
SMILESCCCC/C=C/C(=O)C1OC1CCCC
InChIInChI=1S/C13H22O2/c1-3-5-7-8-9-11(14)13-12(15-13)10-6-4-2/h8-9,12-13H,3-7,10H2,1-2H3/b9-8+
InChIKeyVOQMRZYFUKQZLZ-CMDGGOBGSA-N
XLogP3.26
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.26
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

(Z)-11-oxo-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 137399221
8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoic acid
CID 137399222
12,13-Epoxy-11-oxo-9-octadecenoic acid
CID 6439534
trans-12,13-Epoxy-11-oxo-trans-9-octadecenoic acid
CID 20839327
11-Oxo-11-(3-pentyloxiran-2-YL)undec-9-enoic acid
CID 20981634
(E)-1-(3-methyloxiran-2-yl)hept-2-en-1-one
CID 139265603
(E)-1-(3-butyl-2-methyloxiran-2-yl)hept-2-en-1-one
CID 139265604
(4E,7E)-1-[(2S,3R)-3-acetyloxiran-2-yl]nona-4,7-dien-1-one
CID 57642180
(3E,7E)-1-(3-acetyloxiran-2-yl)deca-3,7-dien-1-one
CID 57874726
(3E,7E)-1-(3-acetyloxiran-2-yl)nona-3,7-dien-1-one
CID 57874730
(9E,12R)-12-methyl-1-oxacyclododec-9-ene-2,11-dione
CID 70880070
5-Methoxyhexadec-2-en-4-one
CID 87291284

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-butyloxiran-2-yl)hept-2-en-1-one?
The IUPAC name of (E)-1-(3-butyloxiran-2-yl)hept-2-en-1-one (CID 14297179) is (E)-1-(3-butyloxiran-2-yl)hept-2-en-1-one.
What is the SMILES notation for (E)-1-(3-butyloxiran-2-yl)hept-2-en-1-one?
The canonical SMILES for (E)-1-(3-butyloxiran-2-yl)hept-2-en-1-one is CCCC/C=C/C(=O)C1OC1CCCC.
What is the InChIKey of (E)-1-(3-butyloxiran-2-yl)hept-2-en-1-one?
The InChIKey is VOQMRZYFUKQZLZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-5-7-8-9-11(14)13-12(15-13)10-6-4-2/h8-9,12-13H,3-7,10H2,1-2H3/b9-8+.
What are the key properties of (E)-1-(3-butyloxiran-2-yl)hept-2-en-1-one?
(E)-1-(3-butyloxiran-2-yl)hept-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-butyloxiran-2-yl)hept-2-en-1-one is sourced from PubChem (CID 14297179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).