butan-2-one;1-butoxybutane;ethane-1,2-diol

C14H32O4 — CID 174957040

IUPACbutan-2-one;1-butoxybutane;ethane-1,2-diol
SMILESCCC(C)=O.CCCCOCCCC.OCCO
InChIInChI=1S/C8H18O.C4H8O.C2H6O2/c1-3-5-7-9-8-6-4-2;1-3-4(2)5;3-1-2-4/h3-8H2,1-2H3;3H2,1-2H3;3-4H,1-2H2
InChIKeyOGLWSTLAIPXCCN-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.56
Rot. Bonds8

About butan-2-one;1-butoxybutane;ethane-1,2-diol

butan-2-one;1-butoxybutane;ethane-1,2-diol (PubChem CID 174957040) has the molecular formula C14H32O4 and a molecular weight of 264.41 g/mol. Its IUPAC name is butan-2-one;1-butoxybutane;ethane-1,2-diol.

Molecular Properties

Compound Namebutan-2-one;1-butoxybutane;ethane-1,2-diol
PubChem CID174957040
Molecular FormulaC14H32O4
Molecular Weight264.41 g/mol
Exact Mass264.23
IUPAC Namebutan-2-one;1-butoxybutane;ethane-1,2-diol
SMILESCCC(C)=O.CCCCOCCCC.OCCO
InChIInChI=1S/C8H18O.C4H8O.C2H6O2/c1-3-5-7-9-8-6-4-2;1-3-4(2)5;3-1-2-4/h3-8H2,1-2H3;3H2,1-2H3;3-4H,1-2H2
InChIKeyOGLWSTLAIPXCCN-UHFFFAOYSA-N
XLogP2.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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acetic acid;1-butoxybutane
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1-butoxybutane;butyl acetate;ethane-1,2-diol;ethene
CID 173134193
2-(2-butoxyethoxy)ethanol;ethane-1,2-diol
CID 18459544
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CID 174801063
1-butoxybutane;3-butoxypropan-1-ol
CID 174728954
butan-1-ol;1-butoxybutane
CID 19700093
2-butoxyethanol
CID 8133
11-butoxyundecan-2-one
CID 175547866
ethane-1,2-diol;1-ethoxybutane
CID 23504299

Frequently Asked Questions

What is the IUPAC name of butan-2-one;1-butoxybutane;ethane-1,2-diol?
The IUPAC name of butan-2-one;1-butoxybutane;ethane-1,2-diol (CID 174957040) is butan-2-one;1-butoxybutane;ethane-1,2-diol.
What is the SMILES notation for butan-2-one;1-butoxybutane;ethane-1,2-diol?
The canonical SMILES for butan-2-one;1-butoxybutane;ethane-1,2-diol is CCC(C)=O.CCCCOCCCC.OCCO.
What is the InChIKey of butan-2-one;1-butoxybutane;ethane-1,2-diol?
The InChIKey is OGLWSTLAIPXCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C4H8O.C2H6O2/c1-3-5-7-9-8-6-4-2;1-3-4(2)5;3-1-2-4/h3-8H2,1-2H3;3H2,1-2H3;3-4H,1-2H2.
What are the key properties of butan-2-one;1-butoxybutane;ethane-1,2-diol?
butan-2-one;1-butoxybutane;ethane-1,2-diol has a molecular weight of 264.41 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;1-butoxybutane;ethane-1,2-diol is sourced from PubChem (CID 174957040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).