bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,3-diol

C18H34O5 — CID 88794527

IUPACbicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,3-diol
SMILESCC(C)(CO)CO.CCOC(C)OCC.O=CC1C2C=CCC12
InChIInChI=1S/C7H8O.C6H14O2.C5H12O2/c8-4-7-5-2-1-3-6(5)7;1-4-7-6(3)8-5-2;1-5(2,3-6)4-7/h1-2,4-7H,3H2;6H,4-5H2,1-3H3;6-7H,3-4H2,1-2H3
InChIKeyLKISNYDKTSMLBF-UHFFFAOYSA-N
MW330.47 g/mol
LogP2.41
Rot. Bonds7

About bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,3-diol

bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,3-diol (PubChem CID 88794527) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,3-diol.

Molecular Properties

Compound Namebicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,3-diol
PubChem CID88794527
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Namebicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,3-diol
SMILESCC(C)(CO)CO.CCOC(C)OCC.O=CC1C2C=CCC12
InChIInChI=1S/C7H8O.C6H14O2.C5H12O2/c8-4-7-5-2-1-3-6(5)7;1-4-7-6(3)8-5-2;1-5(2,3-6)4-7/h1-2,4-7H,3H2;6H,4-5H2,1-3H3;6-7H,3-4H2,1-2H3
InChIKeyLKISNYDKTSMLBF-UHFFFAOYSA-N
XLogP2.41
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,3-diol?
The IUPAC name of bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,3-diol (CID 88794527) is bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,3-diol.
What is the SMILES notation for bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,3-diol?
The canonical SMILES for bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,3-diol is CC(C)(CO)CO.CCOC(C)OCC.O=CC1C2C=CCC12.
What is the InChIKey of bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,3-diol?
The InChIKey is LKISNYDKTSMLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C6H14O2.C5H12O2/c8-4-7-5-2-1-3-6(5)7;1-4-7-6(3)8-5-2;1-5(2,3-6)4-7/h1-2,4-7H,3H2;6H,4-5H2,1-3H3;6-7H,3-4H2,1-2H3.
What are the key properties of bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,3-diol?
bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,3-diol has a molecular weight of 330.47 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,3-diol is sourced from PubChem (CID 88794527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).