butane;1,1-diethoxyethane;ethenone

C12H26O3 — CID 87967694

IUPACbutane;1,1-diethoxyethane;ethenone
SMILESC=C=O.CCCC.CCOC(C)OCC
InChIInChI=1S/C6H14O2.C4H10.C2H2O/c1-4-7-6(3)8-5-2;1-3-4-2;1-2-3/h6H,4-5H2,1-3H3;3-4H2,1-2H3;1H2
InChIKeyVZORYJFYKIPMPZ-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.22
Rot. Bonds5

About butane;1,1-diethoxyethane;ethenone

butane;1,1-diethoxyethane;ethenone (PubChem CID 87967694) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is butane;1,1-diethoxyethane;ethenone.

Molecular Properties

Compound Namebutane;1,1-diethoxyethane;ethenone
PubChem CID87967694
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Namebutane;1,1-diethoxyethane;ethenone
SMILESC=C=O.CCCC.CCOC(C)OCC
InChIInChI=1S/C6H14O2.C4H10.C2H2O/c1-4-7-6(3)8-5-2;1-3-4-2;1-2-3/h6H,4-5H2,1-3H3;3-4H2,1-2H3;1H2
InChIKeyVZORYJFYKIPMPZ-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-diethoxyethane
CID 7765
acetaldehyde;butane;1,1-diethoxyethane
CID 87162704
1,1-diethoxyethane;stannane
CID 87529398
1,1-diethoxyethane;sulfane
CID 87563963
carbonic acid;1,1-diethoxyethane
CID 87827362
1,1-diethoxyethane;ethene;2-(oxomethylidene)propanedinitrile
CID 87682649
1-ethoxy-1-[1-(1-ethoxyethoxymethoxy)ethoxymethoxy]ethane
CID 161169297
1,1-diethoxyethane;N-methylmethanamine
CID 90073696
cyclopropane;1,1-diethoxyethane
CID 67020569
CID 171374592
CID 171374592
butane;1,1-diethoxyethane;N,N-di(propan-2-yl)formamide
CID 88675632
2-bromoacetaldehyde;1,1-diethoxyethane;ethene
CID 87787901

Frequently Asked Questions

What is the IUPAC name of butane;1,1-diethoxyethane;ethenone?
The IUPAC name of butane;1,1-diethoxyethane;ethenone (CID 87967694) is butane;1,1-diethoxyethane;ethenone.
What is the SMILES notation for butane;1,1-diethoxyethane;ethenone?
The canonical SMILES for butane;1,1-diethoxyethane;ethenone is C=C=O.CCCC.CCOC(C)OCC.
What is the InChIKey of butane;1,1-diethoxyethane;ethenone?
The InChIKey is VZORYJFYKIPMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C4H10.C2H2O/c1-4-7-6(3)8-5-2;1-3-4-2;1-2-3/h6H,4-5H2,1-3H3;3-4H2,1-2H3;1H2.
What are the key properties of butane;1,1-diethoxyethane;ethenone?
butane;1,1-diethoxyethane;ethenone has a molecular weight of 218.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1,1-diethoxyethane;ethenone is sourced from PubChem (CID 87967694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).