1-prop-2-ynoxy-2,2-bis(prop-2-ynoxymethyl)butane

C15H20O3 — CID 90225113

IUPAC1-prop-2-ynoxy-2,2-bis(prop-2-ynoxymethyl)butane
SMILESC#CCOCC(CC)(COCC#C)COCC#C
InChIInChI=1S/C15H20O3/c1-5-9-16-12-15(8-4,13-17-10-6-2)14-18-11-7-3/h1-3H,8-14H2,4H3
InChIKeyMAIRLRSIWYVERD-UHFFFAOYSA-N
MW248.32 g/mol
LogP1.33
Rot. Bonds10

About 1-prop-2-ynoxy-2,2-bis(prop-2-ynoxymethyl)butane

1-prop-2-ynoxy-2,2-bis(prop-2-ynoxymethyl)butane (PubChem CID 90225113) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-prop-2-ynoxy-2,2-bis(prop-2-ynoxymethyl)butane.

Molecular Properties

Compound Name1-prop-2-ynoxy-2,2-bis(prop-2-ynoxymethyl)butane
PubChem CID90225113
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name1-prop-2-ynoxy-2,2-bis(prop-2-ynoxymethyl)butane
SMILESC#CCOCC(CC)(COCC#C)COCC#C
InChIInChI=1S/C15H20O3/c1-5-9-16-12-15(8-4,13-17-10-6-2)14-18-11-7-3/h1-3H,8-14H2,4H3
InChIKeyMAIRLRSIWYVERD-UHFFFAOYSA-N
XLogP1.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynoxy-2,2-bis(prop-2-ynoxymethyl)butane?
The IUPAC name of 1-prop-2-ynoxy-2,2-bis(prop-2-ynoxymethyl)butane (CID 90225113) is 1-prop-2-ynoxy-2,2-bis(prop-2-ynoxymethyl)butane.
What is the SMILES notation for 1-prop-2-ynoxy-2,2-bis(prop-2-ynoxymethyl)butane?
The canonical SMILES for 1-prop-2-ynoxy-2,2-bis(prop-2-ynoxymethyl)butane is C#CCOCC(CC)(COCC#C)COCC#C.
What is the InChIKey of 1-prop-2-ynoxy-2,2-bis(prop-2-ynoxymethyl)butane?
The InChIKey is MAIRLRSIWYVERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-9-16-12-15(8-4,13-17-10-6-2)14-18-11-7-3/h1-3H,8-14H2,4H3.
What are the key properties of 1-prop-2-ynoxy-2,2-bis(prop-2-ynoxymethyl)butane?
1-prop-2-ynoxy-2,2-bis(prop-2-ynoxymethyl)butane has a molecular weight of 248.32 g/mol, XLogP of 1.33, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynoxy-2,2-bis(prop-2-ynoxymethyl)butane is sourced from PubChem (CID 90225113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).