butane-1,1-diol;ethyl acetate;1-propoxypropane

C14H32O5 — CID 87071241

IUPACbutane-1,1-diol;ethyl acetate;1-propoxypropane
SMILESCCCC(O)O.CCCOCCC.CCOC(C)=O
InChIInChI=1S/C6H14O.C4H8O2.C4H10O2/c1-3-5-7-6-4-2;1-3-6-4(2)5;1-2-3-4(5)6/h3-6H2,1-2H3;3H2,1-2H3;4-6H,2-3H2,1H3
InChIKeyYVNSAFPRPMXWGA-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.49
Rot. Bonds7

About butane-1,1-diol;ethyl acetate;1-propoxypropane

butane-1,1-diol;ethyl acetate;1-propoxypropane (PubChem CID 87071241) has the molecular formula C14H32O5 and a molecular weight of 280.40 g/mol. Its IUPAC name is butane-1,1-diol;ethyl acetate;1-propoxypropane.

Molecular Properties

Compound Namebutane-1,1-diol;ethyl acetate;1-propoxypropane
PubChem CID87071241
Molecular FormulaC14H32O5
Molecular Weight280.40 g/mol
Exact Mass280.22
IUPAC Namebutane-1,1-diol;ethyl acetate;1-propoxypropane
SMILESCCCC(O)O.CCCOCCC.CCOC(C)=O
InChIInChI=1S/C6H14O.C4H8O2.C4H10O2/c1-3-5-7-6-4-2;1-3-6-4(2)5;1-2-3-4(5)6/h3-6H2,1-2H3;3H2,1-2H3;4-6H,2-3H2,1H3
InChIKeyYVNSAFPRPMXWGA-UHFFFAOYSA-N
XLogP2.49
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl acetate;methanol;1-propoxypropane
CID 175234331
(2-hydroxy-4-propoxybutyl) acetate
CID 121280529
ethyl acetate;tris(2-methylpentane)
CID 173095703
2-(2-ethoxyethoxy)ethyl acetate;2-(2-propoxyethoxy)ethyl acetate
CID 162060487
diethyl 2-(2-propoxyethyl)propanedioate
CID 106454926
ethyl acetate;bis(propan-2-ol)
CID 87186921
ethoxyethane;ethyl acetate
CID 87087849
ethyl acetate;tetrahydrate
CID 173019761
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;octacontahydrate
CID 173010859

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;ethyl acetate;1-propoxypropane?
The IUPAC name of butane-1,1-diol;ethyl acetate;1-propoxypropane (CID 87071241) is butane-1,1-diol;ethyl acetate;1-propoxypropane.
What is the SMILES notation for butane-1,1-diol;ethyl acetate;1-propoxypropane?
The canonical SMILES for butane-1,1-diol;ethyl acetate;1-propoxypropane is CCCC(O)O.CCCOCCC.CCOC(C)=O.
What is the InChIKey of butane-1,1-diol;ethyl acetate;1-propoxypropane?
The InChIKey is YVNSAFPRPMXWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O.C4H8O2.C4H10O2/c1-3-5-7-6-4-2;1-3-6-4(2)5;1-2-3-4(5)6/h3-6H2,1-2H3;3H2,1-2H3;4-6H,2-3H2,1H3.
What are the key properties of butane-1,1-diol;ethyl acetate;1-propoxypropane?
butane-1,1-diol;ethyl acetate;1-propoxypropane has a molecular weight of 280.40 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;ethyl acetate;1-propoxypropane is sourced from PubChem (CID 87071241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).