1-[2-[4-(2-acetyloxiran-2-yl)-2-methylbutan-2-yl]cycloprop-2-en-1-yl]ethanone

C14H20O3 — CID 540318

IUPAC1-[2-[4-(2-acetyloxiran-2-yl)-2-methylbutan-2-yl]cycloprop-2-en-1-yl]ethanone
SMILESCC(=O)C1C=C1C(C)(C)CCC1(C(C)=O)CO1
InChIInChI=1S/C14H20O3/c1-9(15)11-7-12(11)13(3,4)5-6-14(8-17-14)10(2)16/h7,11H,5-6,8H2,1-4H3
InChIKeyCWYVMCHJNCVXSQ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.30
Rot. Bonds6

About 1-[2-[4-(2-acetyloxiran-2-yl)-2-methylbutan-2-yl]cycloprop-2-en-1-yl]ethanone

1-[2-[4-(2-acetyloxiran-2-yl)-2-methylbutan-2-yl]cycloprop-2-en-1-yl]ethanone (PubChem CID 540318) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[2-[4-(2-acetyloxiran-2-yl)-2-methylbutan-2-yl]cycloprop-2-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-(2-acetyloxiran-2-yl)-2-methylbutan-2-yl]cycloprop-2-en-1-yl]ethanone
PubChem CID540318
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1-[2-[4-(2-acetyloxiran-2-yl)-2-methylbutan-2-yl]cycloprop-2-en-1-yl]ethanone
SMILESCC(=O)C1C=C1C(C)(C)CCC1(C(C)=O)CO1
InChIInChI=1S/C14H20O3/c1-9(15)11-7-12(11)13(3,4)5-6-14(8-17-14)10(2)16/h7,11H,5-6,8H2,1-4H3
InChIKeyCWYVMCHJNCVXSQ-UHFFFAOYSA-N
XLogP2.30
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone
CID 162911834
1-[3-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-oxiranyl]ethanone
CID 538944
Sinularone B
CID 6443381
(1S,4S,14S)-1,7,11-trimethyl-4-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-one
CID 162995122
1-[(2S,3R)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone
CID 10976700
1-[3-[2-Methyl-2-(3-prop-1-en-2-ylcyclopropen-1-yl)propyl]oxiran-2-yl]ethanone
CID 13173656
1-[2-[3-Methyl-3-(3-prop-1-en-2-ylcyclopropen-1-yl)butyl]oxiran-2-yl]ethanone
CID 21595184
1-[3-(2,5,6,6-Tetramethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone
CID 14489322
(3-Methyloxiran-2-yl)-(2,6,6-trimethylcyclohex-2-en-1-yl)methanone
CID 20148391
1-[3-Ethyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxiran-2-yl]ethanone
CID 57696090
(3E)-4,9,13-trimethyl-8,16-dioxatricyclo[13.1.0.07,9]hexadec-3-en-2-one
CID 88782405
(1S,2R,6S)-1-methyl-4-propan-2-ylspiro[bicyclo[4.1.0]hept-4-ene-2,2'-oxirane]-3-one
CID 89171192

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-acetyloxiran-2-yl)-2-methylbutan-2-yl]cycloprop-2-en-1-yl]ethanone?
The IUPAC name of 1-[2-[4-(2-acetyloxiran-2-yl)-2-methylbutan-2-yl]cycloprop-2-en-1-yl]ethanone (CID 540318) is 1-[2-[4-(2-acetyloxiran-2-yl)-2-methylbutan-2-yl]cycloprop-2-en-1-yl]ethanone.
What is the SMILES notation for 1-[2-[4-(2-acetyloxiran-2-yl)-2-methylbutan-2-yl]cycloprop-2-en-1-yl]ethanone?
The canonical SMILES for 1-[2-[4-(2-acetyloxiran-2-yl)-2-methylbutan-2-yl]cycloprop-2-en-1-yl]ethanone is CC(=O)C1C=C1C(C)(C)CCC1(C(C)=O)CO1.
What is the InChIKey of 1-[2-[4-(2-acetyloxiran-2-yl)-2-methylbutan-2-yl]cycloprop-2-en-1-yl]ethanone?
The InChIKey is CWYVMCHJNCVXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-9(15)11-7-12(11)13(3,4)5-6-14(8-17-14)10(2)16/h7,11H,5-6,8H2,1-4H3.
What are the key properties of 1-[2-[4-(2-acetyloxiran-2-yl)-2-methylbutan-2-yl]cycloprop-2-en-1-yl]ethanone?
1-[2-[4-(2-acetyloxiran-2-yl)-2-methylbutan-2-yl]cycloprop-2-en-1-yl]ethanone has a molecular weight of 236.31 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-acetyloxiran-2-yl)-2-methylbutan-2-yl]cycloprop-2-en-1-yl]ethanone is sourced from PubChem (CID 540318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).