butane-1,4-diol;hexa-1,5-diyne

C10H16O2 — CID 138705678

IUPACbutane-1,4-diol;hexa-1,5-diyne
SMILESC#CCCC#C.OCCCCO
InChIInChI=1S/C6H6.C4H10O2/c1-3-5-6-4-2;5-3-1-2-4-6/h1-2H,5-6H2;5-6H,1-4H2
InChIKeyWCIRFDFPQORWAT-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.78
Rot. Bonds4

About butane-1,4-diol;hexa-1,5-diyne

butane-1,4-diol;hexa-1,5-diyne (PubChem CID 138705678) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is butane-1,4-diol;hexa-1,5-diyne.

Molecular Properties

Compound Namebutane-1,4-diol;hexa-1,5-diyne
PubChem CID138705678
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namebutane-1,4-diol;hexa-1,5-diyne
SMILESC#CCCC#C.OCCCCO
InChIInChI=1S/C6H6.C4H10O2/c1-3-5-6-4-2;5-3-1-2-4-6/h1-2H,5-6H2;5-6H,1-4H2
InChIKeyWCIRFDFPQORWAT-UHFFFAOYSA-N
XLogP0.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4-(hex-5-ynylamino)butan-1-ol
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acetic acid;hept-6-yn-1-ol
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6-ethoxyhex-1-yne;hex-5-yn-1-ol
CID 158489724
N-(4-hydroxybutyl)pent-4-ynamide
CID 87258816
barium(2+);hexa-1,5-diyne;hydride
CID 173374880
hexane-1,6-diol;octane-1,8-diol
CID 21202869
pentadecane-1,15-diol
CID 518994
tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol)
CID 159258975
azane;octakis(butane-1,4-diol)
CID 173377605

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;hexa-1,5-diyne?
The IUPAC name of butane-1,4-diol;hexa-1,5-diyne (CID 138705678) is butane-1,4-diol;hexa-1,5-diyne.
What is the SMILES notation for butane-1,4-diol;hexa-1,5-diyne?
The canonical SMILES for butane-1,4-diol;hexa-1,5-diyne is C#CCCC#C.OCCCCO.
What is the InChIKey of butane-1,4-diol;hexa-1,5-diyne?
The InChIKey is WCIRFDFPQORWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C4H10O2/c1-3-5-6-4-2;5-3-1-2-4-6/h1-2H,5-6H2;5-6H,1-4H2.
What are the key properties of butane-1,4-diol;hexa-1,5-diyne?
butane-1,4-diol;hexa-1,5-diyne has a molecular weight of 168.24 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;hexa-1,5-diyne is sourced from PubChem (CID 138705678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).