benzaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,1-diol

C18H32O5 — CID 88673769

IUPACbenzaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,1-diol
SMILESCC(C)(C)C(O)O.CCOC(C)OCC.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C6H14O2.C5H12O2/c8-6-7-4-2-1-3-5-7;1-4-7-6(3)8-5-2;1-5(2,3)4(6)7/h1-6H;6H,4-5H2,1-3H3;4,6-7H,1-3H3
InChIKeyVVXXEEPLHXTQLO-UHFFFAOYSA-N
MW328.45 g/mol
LogP3.25
Rot. Bonds5

About benzaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,1-diol

benzaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,1-diol (PubChem CID 88673769) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is benzaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,1-diol.

Molecular Properties

Compound Namebenzaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,1-diol
PubChem CID88673769
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Namebenzaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,1-diol
SMILESCC(C)(C)C(O)O.CCOC(C)OCC.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C6H14O2.C5H12O2/c8-6-7-4-2-1-3-5-7;1-4-7-6(3)8-5-2;1-5(2,3)4(6)7/h1-6H;6H,4-5H2,1-3H3;4,6-7H,1-3H3
InChIKeyVVXXEEPLHXTQLO-UHFFFAOYSA-N
XLogP3.25
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.25
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'}

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Related Compounds

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CID 87322868
1,1-diethoxyethane;(Z)-3-phenylprop-2-enal
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1,1-diethoxyethane;2-phenylacetaldehyde;propane-1,2,3-triol
CID 87067731
benzaldehyde;ethane;propane
CID 91184446
benzaldehyde;ethane;methanol
CID 143448374
1,1-diethoxyethane;2-phenylethylbenzene
CID 66689331
benzaldehyde;ethane
CID 54495732
2-benzylidene-3,3-dimethylpentanal
CID 175908498
benzaldehyde;diethylboranyl propanoate
CID 88818841
carbonic acid;1,1-diethoxyethane
CID 87827362
benzaldehyde;methanethiol
CID 142053607
1,1-diethoxyethane;4-phenylpent-4-enal;propane-1,2-diol
CID 88820617

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,1-diol?
The IUPAC name of benzaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,1-diol (CID 88673769) is benzaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,1-diol.
What is the SMILES notation for benzaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,1-diol?
The canonical SMILES for benzaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,1-diol is CC(C)(C)C(O)O.CCOC(C)OCC.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,1-diol?
The InChIKey is VVXXEEPLHXTQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.C6H14O2.C5H12O2/c8-6-7-4-2-1-3-5-7;1-4-7-6(3)8-5-2;1-5(2,3)4(6)7/h1-6H;6H,4-5H2,1-3H3;4,6-7H,1-3H3.
What are the key properties of benzaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,1-diol?
benzaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,1-diol has a molecular weight of 328.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,1-diol is sourced from PubChem (CID 88673769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).