acetaldehyde;butane;1,1-diethoxyethane

C12H28O3 — CID 87162704

IUPACacetaldehyde;butane;1,1-diethoxyethane
SMILESCC=O.CCCC.CCOC(C)OCC
InChIInChI=1S/C6H14O2.C4H10.C2H4O/c1-4-7-6(3)8-5-2;1-3-4-2;1-2-3/h6H,4-5H2,1-3H3;3-4H2,1-2H3;2H,1H3
InChIKeySRHKVJFPMWMSRO-UHFFFAOYSA-N
MW220.35 g/mol
LogP3.42
Rot. Bonds5

About acetaldehyde;butane;1,1-diethoxyethane

acetaldehyde;butane;1,1-diethoxyethane (PubChem CID 87162704) has the molecular formula C12H28O3 and a molecular weight of 220.35 g/mol. Its IUPAC name is acetaldehyde;butane;1,1-diethoxyethane.

Molecular Properties

Compound Nameacetaldehyde;butane;1,1-diethoxyethane
PubChem CID87162704
Molecular FormulaC12H28O3
Molecular Weight220.35 g/mol
Exact Mass220.20
IUPAC Nameacetaldehyde;butane;1,1-diethoxyethane
SMILESCC=O.CCCC.CCOC(C)OCC
InChIInChI=1S/C6H14O2.C4H10.C2H4O/c1-4-7-6(3)8-5-2;1-3-4-2;1-2-3/h6H,4-5H2,1-3H3;3-4H2,1-2H3;2H,1H3
InChIKeySRHKVJFPMWMSRO-UHFFFAOYSA-N
XLogP3.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.35
LogP ≤ 53.42
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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Related Compounds

acetaldehyde;1,1-diethoxyethane;propane-1,2-diol
CID 87169922
butane;1,1-diethoxyethane;N,N-di(propan-2-yl)formamide
CID 88675632
1,1-diethoxyethane
CID 7765
1,1-diethoxyethane;2-methylpropanedial
CID 88830026
butane;1,1-diethoxyethane;ethenone
CID 87967694
1,1-diethoxyethane;sulfane
CID 87563963
1,1-diethoxyethane;stannane
CID 87529398
2-bromoacetaldehyde;1,1-diethoxyethane;ethene
CID 87787901
carbonic acid;1,1-diethoxyethane
CID 87827362
2-bromopropanal;cyclopropane;1,1-diethoxyethane
CID 87882353
1,1-diethoxyethane;N-methylmethanamine
CID 90073696
cyclopropane;1,1-diethoxyethane
CID 67020569

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;butane;1,1-diethoxyethane?
The IUPAC name of acetaldehyde;butane;1,1-diethoxyethane (CID 87162704) is acetaldehyde;butane;1,1-diethoxyethane.
What is the SMILES notation for acetaldehyde;butane;1,1-diethoxyethane?
The canonical SMILES for acetaldehyde;butane;1,1-diethoxyethane is CC=O.CCCC.CCOC(C)OCC.
What is the InChIKey of acetaldehyde;butane;1,1-diethoxyethane?
The InChIKey is SRHKVJFPMWMSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C4H10.C2H4O/c1-4-7-6(3)8-5-2;1-3-4-2;1-2-3/h6H,4-5H2,1-3H3;3-4H2,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;butane;1,1-diethoxyethane?
acetaldehyde;butane;1,1-diethoxyethane has a molecular weight of 220.35 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;butane;1,1-diethoxyethane is sourced from PubChem (CID 87162704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).