bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane

C13H22O3 — CID 88841704

IUPACbicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane
SMILESCCOC(C)OCC.O=CC1C2C=CCC12
InChIInChI=1S/C7H8O.C6H14O2/c8-4-7-5-2-1-3-6(5)7;1-4-7-6(3)8-5-2/h1-2,4-7H,3H2;6H,4-5H2,1-3H3
InChIKeyHGGRGLYLBRYPRE-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.41
Rot. Bonds5

About bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane

bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane (PubChem CID 88841704) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane.

Molecular Properties

Compound Namebicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane
PubChem CID88841704
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namebicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane
SMILESCCOC(C)OCC.O=CC1C2C=CCC12
InChIInChI=1S/C7H8O.C6H14O2/c8-4-7-5-2-1-3-6(5)7;1-4-7-6(3)8-5-2/h1-2,4-7H,3H2;6H,4-5H2,1-3H3
InChIKeyHGGRGLYLBRYPRE-UHFFFAOYSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Bicyclo[2.2.1]hept-2-en-7-one;1,1-diethoxyethane;ethene
CID 66907574
1,1-Diethoxyethane;3,7-dimethyloct-6-enal
CID 87148533
Butane;1,1-diethoxyethane;3,7-dimethyloct-6-enal
CID 87250700
1,1-Dimethoxyethane;3,7-dimethyloct-6-enal
CID 87815503
Bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,3-diol
CID 88794527
(1R,2S)-2-((Z)-5-((Tetrahydro-2H-pyran-2-yl)oxy)pent-2-en-1-yl)cyclopropane-1-carbaldehyde
CID 166524592

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane?
The IUPAC name of bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane (CID 88841704) is bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane.
What is the SMILES notation for bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane?
The canonical SMILES for bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane is CCOC(C)OCC.O=CC1C2C=CCC12.
What is the InChIKey of bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane?
The InChIKey is HGGRGLYLBRYPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C6H14O2/c8-4-7-5-2-1-3-6(5)7;1-4-7-6(3)8-5-2/h1-2,4-7H,3H2;6H,4-5H2,1-3H3.
What are the key properties of bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane?
bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane has a molecular weight of 226.32 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane is sourced from PubChem (CID 88841704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).