butane-1,4-diol;ethenoxyethane

C8H18O3 — CID 87233092

IUPACbutane-1,4-diol;ethenoxyethane
SMILESC=COCC.OCCCCO
InChIInChI=1S/C4H10O2.C4H8O/c5-3-1-2-4-6;1-3-5-4-2/h5-6H,1-4H2;3H,1,4H2,2H3
InChIKeyIVCGHNOQGQTFKL-UHFFFAOYSA-N
MW162.23 g/mol
LogP0.92
Rot. Bonds5

About butane-1,4-diol;ethenoxyethane

butane-1,4-diol;ethenoxyethane (PubChem CID 87233092) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is butane-1,4-diol;ethenoxyethane.

Molecular Properties

Compound Namebutane-1,4-diol;ethenoxyethane
PubChem CID87233092
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Namebutane-1,4-diol;ethenoxyethane
SMILESC=COCC.OCCCCO
InChIInChI=1S/C4H10O2.C4H8O/c5-3-1-2-4-6;1-3-5-4-2/h5-6H,1-4H2;3H,1,4H2,2H3
InChIKeyIVCGHNOQGQTFKL-UHFFFAOYSA-N
XLogP0.92
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;ethenoxyethane?
The IUPAC name of butane-1,4-diol;ethenoxyethane (CID 87233092) is butane-1,4-diol;ethenoxyethane.
What is the SMILES notation for butane-1,4-diol;ethenoxyethane?
The canonical SMILES for butane-1,4-diol;ethenoxyethane is C=COCC.OCCCCO.
What is the InChIKey of butane-1,4-diol;ethenoxyethane?
The InChIKey is IVCGHNOQGQTFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.C4H8O/c5-3-1-2-4-6;1-3-5-4-2/h5-6H,1-4H2;3H,1,4H2,2H3.
What are the key properties of butane-1,4-diol;ethenoxyethane?
butane-1,4-diol;ethenoxyethane has a molecular weight of 162.23 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;ethenoxyethane is sourced from PubChem (CID 87233092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).