3-butan-2-yloxypent-1-yne

C9H16O — CID 89195467

IUPAC3-butan-2-yloxypent-1-yne
SMILESC#CC(CC)OC(C)CC
InChIInChI=1S/C9H16O/c1-5-8(4)10-9(6-2)7-3/h2,8-9H,5,7H2,1,3-4H3
InChIKeyYRKQXDQKUMLEMY-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.21
Rot. Bonds4

About 3-butan-2-yloxypent-1-yne

3-butan-2-yloxypent-1-yne (PubChem CID 89195467) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3-butan-2-yloxypent-1-yne.

Molecular Properties

Compound Name3-butan-2-yloxypent-1-yne
PubChem CID89195467
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3-butan-2-yloxypent-1-yne
SMILESC#CC(CC)OC(C)CC
InChIInChI=1S/C9H16O/c1-5-8(4)10-9(6-2)7-3/h2,8-9H,5,7H2,1,3-4H3
InChIKeyYRKQXDQKUMLEMY-UHFFFAOYSA-N
XLogP2.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxypent-1-yne?
The IUPAC name of 3-butan-2-yloxypent-1-yne (CID 89195467) is 3-butan-2-yloxypent-1-yne.
What is the SMILES notation for 3-butan-2-yloxypent-1-yne?
The canonical SMILES for 3-butan-2-yloxypent-1-yne is C#CC(CC)OC(C)CC.
What is the InChIKey of 3-butan-2-yloxypent-1-yne?
The InChIKey is YRKQXDQKUMLEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-5-8(4)10-9(6-2)7-3/h2,8-9H,5,7H2,1,3-4H3.
What are the key properties of 3-butan-2-yloxypent-1-yne?
3-butan-2-yloxypent-1-yne has a molecular weight of 140.23 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxypent-1-yne is sourced from PubChem (CID 89195467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).