1,4-bis(but-3-ynoxy)butane

C12H18O2 — CID 123521140

IUPAC1,4-bis(but-3-ynoxy)butane
SMILESC#CCCOCCCCOCCC#C
InChIInChI=1S/C12H18O2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h1-2H,5-12H2
InChIKeyGUYRZYMFSPHSPX-UHFFFAOYSA-N
MW194.27 g/mol
LogP1.85
Rot. Bonds9

About 1,4-bis(but-3-ynoxy)butane

1,4-bis(but-3-ynoxy)butane (PubChem CID 123521140) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1,4-bis(but-3-ynoxy)butane.

Molecular Properties

Compound Name1,4-bis(but-3-ynoxy)butane
PubChem CID123521140
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1,4-bis(but-3-ynoxy)butane
SMILESC#CCCOCCCCOCCC#C
InChIInChI=1S/C12H18O2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h1-2H,5-12H2
InChIKeyGUYRZYMFSPHSPX-UHFFFAOYSA-N
XLogP1.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 51.85
H-Bond Donors ≤ 50
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

5-pent-4-ynoxypent-1-yne
CID 57020380
4-(3-chloropropoxy)but-1-yne
CID 55303034
4-but-3-ynoxybutanenitrile
CID 134336232
4-but-3-ynoxybutanal
CID 155251130
2-but-3-ynoxyethanamine
CID 62343032
1-(but-3-ynoxymethoxy)hexane
CID 156529666
11-hexoxyundec-1-yne
CID 89349998
5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]pent-1-yne
CID 139594107
2-(but-3-ynoxymethyl)-2-(hydroxymethyl)propane-1,3-diol
CID 89185718
5-(methoxymethoxy)pent-1-yne
CID 10725365
8-(ethoxymethoxy)oct-1-yne
CID 156529670
1-(pent-4-ynoxymethoxy)octane
CID 156529634

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(but-3-ynoxy)butane?
The IUPAC name of 1,4-bis(but-3-ynoxy)butane (CID 123521140) is 1,4-bis(but-3-ynoxy)butane.
What is the SMILES notation for 1,4-bis(but-3-ynoxy)butane?
The canonical SMILES for 1,4-bis(but-3-ynoxy)butane is C#CCCOCCCCOCCC#C.
What is the InChIKey of 1,4-bis(but-3-ynoxy)butane?
The InChIKey is GUYRZYMFSPHSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h1-2H,5-12H2.
What are the key properties of 1,4-bis(but-3-ynoxy)butane?
1,4-bis(but-3-ynoxy)butane has a molecular weight of 194.27 g/mol, XLogP of 1.85, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(but-3-ynoxy)butane is sourced from PubChem (CID 123521140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).