3-but-2-ynoxy-2-(but-2-ynoxymethyl)prop-1-ene

C12H16O2 — CID 135083879

IUPAC3-but-2-ynoxy-2-(but-2-ynoxymethyl)prop-1-ene
SMILESC=C(COCC#CC)COCC#CC
InChIInChI=1S/C12H16O2/c1-4-6-8-13-10-12(3)11-14-9-7-5-2/h3,8-11H2,1-2H3
InChIKeyDAIKQMVSHIICCR-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.62
Rot. Bonds6

About 3-but-2-ynoxy-2-(but-2-ynoxymethyl)prop-1-ene

3-but-2-ynoxy-2-(but-2-ynoxymethyl)prop-1-ene (PubChem CID 135083879) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-but-2-ynoxy-2-(but-2-ynoxymethyl)prop-1-ene.

Molecular Properties

Compound Name3-but-2-ynoxy-2-(but-2-ynoxymethyl)prop-1-ene
PubChem CID135083879
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-but-2-ynoxy-2-(but-2-ynoxymethyl)prop-1-ene
SMILESC=C(COCC#CC)COCC#CC
InChIInChI=1S/C12H16O2/c1-4-6-8-13-10-12(3)11-14-9-7-5-2/h3,8-11H2,1-2H3
InChIKeyDAIKQMVSHIICCR-UHFFFAOYSA-N
XLogP1.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynoxy-2-(but-2-ynoxymethyl)prop-1-ene?
The IUPAC name of 3-but-2-ynoxy-2-(but-2-ynoxymethyl)prop-1-ene (CID 135083879) is 3-but-2-ynoxy-2-(but-2-ynoxymethyl)prop-1-ene.
What is the SMILES notation for 3-but-2-ynoxy-2-(but-2-ynoxymethyl)prop-1-ene?
The canonical SMILES for 3-but-2-ynoxy-2-(but-2-ynoxymethyl)prop-1-ene is C=C(COCC#CC)COCC#CC.
What is the InChIKey of 3-but-2-ynoxy-2-(but-2-ynoxymethyl)prop-1-ene?
The InChIKey is DAIKQMVSHIICCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-4-6-8-13-10-12(3)11-14-9-7-5-2/h3,8-11H2,1-2H3.
What are the key properties of 3-but-2-ynoxy-2-(but-2-ynoxymethyl)prop-1-ene?
3-but-2-ynoxy-2-(but-2-ynoxymethyl)prop-1-ene has a molecular weight of 192.26 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynoxy-2-(but-2-ynoxymethyl)prop-1-ene is sourced from PubChem (CID 135083879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).