butane-1,4-diol;butyl acetate

C10H22O4 — CID 87703873

IUPACbutane-1,4-diol;butyl acetate
SMILESCCCCOC(C)=O.OCCCCO
InChIInChI=1S/C6H12O2.C4H10O2/c1-3-4-5-8-6(2)7;5-3-1-2-4-6/h3-5H2,1-2H3;5-6H,1-4H2
InChIKeyMRKZJXREAURSLR-UHFFFAOYSA-N
MW206.28 g/mol
LogP1.10
Rot. Bonds6

About butane-1,4-diol;butyl acetate

butane-1,4-diol;butyl acetate (PubChem CID 87703873) has the molecular formula C10H22O4 and a molecular weight of 206.28 g/mol. Its IUPAC name is butane-1,4-diol;butyl acetate.

Molecular Properties

Compound Namebutane-1,4-diol;butyl acetate
PubChem CID87703873
Molecular FormulaC10H22O4
Molecular Weight206.28 g/mol
Exact Mass206.15
IUPAC Namebutane-1,4-diol;butyl acetate
SMILESCCCCOC(C)=O.OCCCCO
InChIInChI=1S/C6H12O2.C4H10O2/c1-3-4-5-8-6(2)7;5-3-1-2-4-6/h3-5H2,1-2H3;5-6H,1-4H2
InChIKeyMRKZJXREAURSLR-UHFFFAOYSA-N
XLogP1.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 51.10
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;butyl acetate;ethanol
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4-hydroxybutyl acetate;1-propoxypropane
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Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;butyl acetate?
The IUPAC name of butane-1,4-diol;butyl acetate (CID 87703873) is butane-1,4-diol;butyl acetate.
What is the SMILES notation for butane-1,4-diol;butyl acetate?
The canonical SMILES for butane-1,4-diol;butyl acetate is CCCCOC(C)=O.OCCCCO.
What is the InChIKey of butane-1,4-diol;butyl acetate?
The InChIKey is MRKZJXREAURSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C4H10O2/c1-3-4-5-8-6(2)7;5-3-1-2-4-6/h3-5H2,1-2H3;5-6H,1-4H2.
What are the key properties of butane-1,4-diol;butyl acetate?
butane-1,4-diol;butyl acetate has a molecular weight of 206.28 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;butyl acetate is sourced from PubChem (CID 87703873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).