1-[(2R)-2-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]oxiran-2-yl]prop-2-en-1-one

C14H22O3 — CID 10900693

IUPAC1-[(2R)-2-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]oxiran-2-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@@]1([C@@H](C)C/C=C/C(C)(C)OC)CO1
InChIInChI=1S/C14H22O3/c1-6-12(15)14(10-17-14)11(2)8-7-9-13(3,4)16-5/h6-7,9,11H,1,8,10H2,2-5H3/b9-7+/t11-,14-/m0/s1
InChIKeyLSFVSHRMDINQCQ-JVQPOWMJSA-N
MW238.33 g/mol
LogP2.52
Rot. Bonds7

About 1-[(2R)-2-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]oxiran-2-yl]prop-2-en-1-one

1-[(2R)-2-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]oxiran-2-yl]prop-2-en-1-one (PubChem CID 10900693) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[(2R)-2-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]oxiran-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]oxiran-2-yl]prop-2-en-1-one
PubChem CID10900693
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name1-[(2R)-2-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]oxiran-2-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@@]1([C@@H](C)C/C=C/C(C)(C)OC)CO1
InChIInChI=1S/C14H22O3/c1-6-12(15)14(10-17-14)11(2)8-7-9-13(3,4)16-5/h6-7,9,11H,1,8,10H2,2-5H3/b9-7+/t11-,14-/m0/s1
InChIKeyLSFVSHRMDINQCQ-JVQPOWMJSA-N
XLogP2.52
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one
CID 88782240
(E)-5-methoxy-5-(methoxymethyl)-6-methylideneoct-2-en-4-one
CID 141103502
1-(2,2,6-Trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one
CID 173442803
ethyl (E)-4-[2-methyl-3-(2-methylpropanoyl)oxiran-2-yl]but-2-enoate
CID 10705214
5,8-Dimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 15343948
1-(2,2,6-Trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethanone
CID 121223694

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]oxiran-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-2-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]oxiran-2-yl]prop-2-en-1-one (CID 10900693) is 1-[(2R)-2-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]oxiran-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-2-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]oxiran-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-2-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]oxiran-2-yl]prop-2-en-1-one is C=CC(=O)[C@@]1([C@@H](C)C/C=C/C(C)(C)OC)CO1.
What is the InChIKey of 1-[(2R)-2-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]oxiran-2-yl]prop-2-en-1-one?
The InChIKey is LSFVSHRMDINQCQ-JVQPOWMJSA-N. The full InChI is InChI=1S/C14H22O3/c1-6-12(15)14(10-17-14)11(2)8-7-9-13(3,4)16-5/h6-7,9,11H,1,8,10H2,2-5H3/b9-7+/t11-,14-/m0/s1.
What are the key properties of 1-[(2R)-2-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]oxiran-2-yl]prop-2-en-1-one?
1-[(2R)-2-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]oxiran-2-yl]prop-2-en-1-one has a molecular weight of 238.33 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]oxiran-2-yl]prop-2-en-1-one is sourced from PubChem (CID 10900693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).