butane-1,4-diol;1-ethenoxybutane

C10H22O3 — CID 87233090

IUPACbutane-1,4-diol;1-ethenoxybutane
SMILESC=COCCCC.OCCCCO
InChIInChI=1S/C6H12O.C4H10O2/c1-3-5-6-7-4-2;5-3-1-2-4-6/h4H,2-3,5-6H2,1H3;5-6H,1-4H2
InChIKeyQSDHVRJDNDLYBB-UHFFFAOYSA-N
MW190.28 g/mol
LogP1.70
Rot. Bonds7

About butane-1,4-diol;1-ethenoxybutane

butane-1,4-diol;1-ethenoxybutane (PubChem CID 87233090) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is butane-1,4-diol;1-ethenoxybutane.

Molecular Properties

Compound Namebutane-1,4-diol;1-ethenoxybutane
PubChem CID87233090
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Namebutane-1,4-diol;1-ethenoxybutane
SMILESC=COCCCC.OCCCCO
InChIInChI=1S/C6H12O.C4H10O2/c1-3-5-6-7-4-2;5-3-1-2-4-6/h4H,2-3,5-6H2,1H3;5-6H,1-4H2
InChIKeyQSDHVRJDNDLYBB-UHFFFAOYSA-N
XLogP1.70
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 51.70
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;1-ethenoxybutane?
The IUPAC name of butane-1,4-diol;1-ethenoxybutane (CID 87233090) is butane-1,4-diol;1-ethenoxybutane.
What is the SMILES notation for butane-1,4-diol;1-ethenoxybutane?
The canonical SMILES for butane-1,4-diol;1-ethenoxybutane is C=COCCCC.OCCCCO.
What is the InChIKey of butane-1,4-diol;1-ethenoxybutane?
The InChIKey is QSDHVRJDNDLYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C4H10O2/c1-3-5-6-7-4-2;5-3-1-2-4-6/h4H,2-3,5-6H2,1H3;5-6H,1-4H2.
What are the key properties of butane-1,4-diol;1-ethenoxybutane?
butane-1,4-diol;1-ethenoxybutane has a molecular weight of 190.28 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;1-ethenoxybutane is sourced from PubChem (CID 87233090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).