4-butoxy-2-methylbut-3-yn-2-ol

C9H16O2 — CID 15004645

IUPAC4-butoxy-2-methylbut-3-yn-2-ol
SMILESCCCCOC#CC(C)(C)O
InChIInChI=1S/C9H16O2/c1-4-5-7-11-8-6-9(2,3)10/h10H,4-5,7H2,1-3H3
InChIKeyYWKSDRQUDDJXMV-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.53
Rot. Bonds3

About 4-butoxy-2-methylbut-3-yn-2-ol

4-butoxy-2-methylbut-3-yn-2-ol (PubChem CID 15004645) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-butoxy-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-butoxy-2-methylbut-3-yn-2-ol
PubChem CID15004645
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-butoxy-2-methylbut-3-yn-2-ol
SMILESCCCCOC#CC(C)(C)O
InChIInChI=1S/C9H16O2/c1-4-5-7-11-8-6-9(2,3)10/h10H,4-5,7H2,1-3H3
InChIKeyYWKSDRQUDDJXMV-UHFFFAOYSA-N
XLogP1.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-butoxy-2-methylbut-3-yn-2-ol (CID 15004645) is 4-butoxy-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-butoxy-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-butoxy-2-methylbut-3-yn-2-ol is CCCCOC#CC(C)(C)O.
What is the InChIKey of 4-butoxy-2-methylbut-3-yn-2-ol?
The InChIKey is YWKSDRQUDDJXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-5-7-11-8-6-9(2,3)10/h10H,4-5,7H2,1-3H3.
What are the key properties of 4-butoxy-2-methylbut-3-yn-2-ol?
4-butoxy-2-methylbut-3-yn-2-ol has a molecular weight of 156.22 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 15004645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).