[(E)-5-[(2S)-3-formyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate

C12H18O4 — CID 134859316

IUPAC[(E)-5-[(2S)-3-formyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC[C@@H]1OC1(C)C=O
InChIInChI=1S/C12H18O4/c1-9(6-7-15-10(2)14)4-5-11-12(3,8-13)16-11/h6,8,11H,4-5,7H2,1-3H3/b9-6+/t11-,12?/m0/s1
InChIKeyKNNSXEXTJGOKCF-ZGNYCIQWSA-N
MW226.27 g/mol
LogP1.63
Rot. Bonds6

About [(E)-5-[(2S)-3-formyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate

[(E)-5-[(2S)-3-formyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate (PubChem CID 134859316) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(E)-5-[(2S)-3-formyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-[(2S)-3-formyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate
PubChem CID134859316
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(E)-5-[(2S)-3-formyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC[C@@H]1OC1(C)C=O
InChIInChI=1S/C12H18O4/c1-9(6-7-15-10(2)14)4-5-11-12(3,8-13)16-11/h6,8,11H,4-5,7H2,1-3H3/b9-6+/t11-,12?/m0/s1
InChIKeyKNNSXEXTJGOKCF-ZGNYCIQWSA-N
XLogP1.63
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-7-methoxy-3,7-dimethyl-6-oxooct-2-enyl] acetate
CID 12884535
2-Butyl-1-ethoxycycloprop-2-ene-1-carbaldehyde
CID 18348268
[1,1-Di(cyclopenten-1-yl)-2-oxoethyl] acetate
CID 140988348
[(E)-3-(5,5-dimethyl-4-oxooxolan-2-yl)but-2-enyl] acetate
CID 11020586
[(E)-5-[(2S,3R)-3-formyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate
CID 11075098
methyl (E)-3-acetyloxy-7-(3,3-dimethyloxiran-2-yl)-5-methylhept-4-enoate
CID 101709000

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(2S)-3-formyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate?
The IUPAC name of [(E)-5-[(2S)-3-formyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate (CID 134859316) is [(E)-5-[(2S)-3-formyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate.
What is the SMILES notation for [(E)-5-[(2S)-3-formyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate?
The canonical SMILES for [(E)-5-[(2S)-3-formyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate is CC(=O)OC/C=C(\C)CC[C@@H]1OC1(C)C=O.
What is the InChIKey of [(E)-5-[(2S)-3-formyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate?
The InChIKey is KNNSXEXTJGOKCF-ZGNYCIQWSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(6-7-15-10(2)14)4-5-11-12(3,8-13)16-11/h6,8,11H,4-5,7H2,1-3H3/b9-6+/t11-,12?/m0/s1.
What are the key properties of [(E)-5-[(2S)-3-formyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate?
[(E)-5-[(2S)-3-formyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate has a molecular weight of 226.27 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(2S)-3-formyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate is sourced from PubChem (CID 134859316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).