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

C9H12O3 — CID 175270473

IUPAC2-(6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl)-2-oxoacetaldehyde
SMILESCC1(C)C2COC(C(=O)C=O)C21
InChIInChI=1S/C9H12O3/c1-9(2)5-4-12-8(7(5)9)6(11)3-10/h3,5,7-8H,4H2,1-2H3
InChIKeyFYOKPVYELMIPIR-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.43
Rot. Bonds2

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

2-(6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl)-2-oxoacetaldehyde (PubChem CID 175270473) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-(6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl)-2-oxoacetaldehyde
PubChem CID175270473
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-(6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl)-2-oxoacetaldehyde
SMILESCC1(C)C2COC(C(=O)C=O)C21
InChIInChI=1S/C9H12O3/c1-9(2)5-4-12-8(7(5)9)6(11)3-10/h3,5,7-8H,4H2,1-2H3
InChIKeyFYOKPVYELMIPIR-UHFFFAOYSA-N
XLogP0.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane
CID 70446653
2-[5-(cyclopropanecarbonyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-oxoacetaldehyde
CID 175157042
2-(dioxolan-4-yl)-2-oxoacetaldehyde
CID 174541850
6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl chloride
CID 168878796
tert-butyl (4S)-2,2-dimethyl-4-oxaldehydoyl-1,3-oxazolidine-3-carboxylate
CID 10682569
2-(6-methyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde
CID 174712999
2-(4-ethyl-4-methylpyrrolidin-2-yl)-2-oxoacetaldehyde
CID 174786113
(2S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 91535472
methyl 2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
CID 175959014
2-(1-iodo-5,5-dimethylimidazolidin-4-yl)-2-oxoacetaldehyde
CID 174630609
2-[(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-d]imidazol-4-yl]-2-oxoacetaldehyde
CID 175071146
(2S,3S)-3-aminooxetane-2-carboxylic acid
CID 55273860

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl)-2-oxoacetaldehyde (CID 175270473) is 2-(6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl)-2-oxoacetaldehyde is CC1(C)C2COC(C(=O)C=O)C21.
What is the InChIKey of 2-(6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl)-2-oxoacetaldehyde?
The InChIKey is FYOKPVYELMIPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(2)5-4-12-8(7(5)9)6(11)3-10/h3,5,7-8H,4H2,1-2H3.
What are the key properties of 2-(6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl)-2-oxoacetaldehyde?
2-(6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl)-2-oxoacetaldehyde has a molecular weight of 168.19 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 175270473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).