1-(2,3-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone

C9H14O2 — CID 45085978

IUPAC1-(2,3-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone
SMILESCC(=O)C12OC1CC(C)C2C
InChIInChI=1S/C9H14O2/c1-5-4-8-9(11-8,6(5)2)7(3)10/h5-6,8H,4H2,1-3H3
InChIKeyCYZUZRXVUCVDAM-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.39
Rot. Bonds1

About 1-(2,3-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone

1-(2,3-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone (PubChem CID 45085978) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-(2,3-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,3-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone
PubChem CID45085978
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-(2,3-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone
SMILESCC(=O)C12OC1CC(C)C2C
InChIInChI=1S/C9H14O2/c1-5-4-8-9(11-8,6(5)2)7(3)10/h5-6,8H,4H2,1-3H3
InChIKeyCYZUZRXVUCVDAM-UHFFFAOYSA-N
XLogP1.39
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanone
CID 59059709
1-(2,6-dimethyl-1,3-oxathian-2-yl)ethanone
CID 21417743
1-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]ethanone
CID 11579201
(2R,3R,4R)-3-hydroxy-N,N,2-trimethyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanamide
CID 25140404
[(2R,3R,4S)-2-acetyloxy-5,5-diethyl-4-methyloxolan-3-yl] acetate
CID 170387565
trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
CID 6995705
(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837
1-[(1S,2S,4R,5R,6R,8S,9R,11S,12S)-5-bromo-7,10-dioxapentacyclo[6.4.0.02,6.04,12.09,11]dodecan-11-yl]ethanone
CID 177464742
methyl (1'S,2'R,3'aR,6'aS)-2',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
CID 70934611
1-(1-amino-2-methylcyclopropyl)ethanone
CID 22091718
[(1R,2R)-2-methylcyclopropyl] carbamate
CID 171719227
[(3S)-3,5,5-trimethyloxolan-2-yl] acetate
CID 100974772

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone?
The IUPAC name of 1-(2,3-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone (CID 45085978) is 1-(2,3-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone.
What is the SMILES notation for 1-(2,3-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone?
The canonical SMILES for 1-(2,3-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone is CC(=O)C12OC1CC(C)C2C.
What is the InChIKey of 1-(2,3-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone?
The InChIKey is CYZUZRXVUCVDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-5-4-8-9(11-8,6(5)2)7(3)10/h5-6,8H,4H2,1-3H3.
What are the key properties of 1-(2,3-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone?
1-(2,3-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone has a molecular weight of 154.21 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone is sourced from PubChem (CID 45085978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).