3,3-diethoxybutanal

C8H16O3 — CID 13027174

IUPAC3,3-diethoxybutanal
SMILESCCOC(C)(CC=O)OCC
InChIInChI=1S/C8H16O3/c1-4-10-8(3,6-7-9)11-5-2/h7H,4-6H2,1-3H3
InChIKeyWTNRVUPCMVRILD-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.36
Rot. Bonds6

About 3,3-diethoxybutanal

3,3-diethoxybutanal (PubChem CID 13027174) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 3,3-diethoxybutanal.

Molecular Properties

Compound Name3,3-diethoxybutanal
PubChem CID13027174
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name3,3-diethoxybutanal
SMILESCCOC(C)(CC=O)OCC
InChIInChI=1S/C8H16O3/c1-4-10-8(3,6-7-9)11-5-2/h7H,4-6H2,1-3H3
InChIKeyWTNRVUPCMVRILD-UHFFFAOYSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.36
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxybutanal?
The IUPAC name of 3,3-diethoxybutanal (CID 13027174) is 3,3-diethoxybutanal.
What is the SMILES notation for 3,3-diethoxybutanal?
The canonical SMILES for 3,3-diethoxybutanal is CCOC(C)(CC=O)OCC.
What is the InChIKey of 3,3-diethoxybutanal?
The InChIKey is WTNRVUPCMVRILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-4-10-8(3,6-7-9)11-5-2/h7H,4-6H2,1-3H3.
What are the key properties of 3,3-diethoxybutanal?
3,3-diethoxybutanal has a molecular weight of 160.21 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxybutanal is sourced from PubChem (CID 13027174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).