3-butoxy-3-methylpent-1-yne

C10H18O — CID 15390571

IUPAC3-butoxy-3-methylpent-1-yne
SMILESC#CC(C)(CC)OCCCC
InChIInChI=1S/C10H18O/c1-5-8-9-11-10(4,6-2)7-3/h2H,5,7-9H2,1,3-4H3
InChIKeyVVZPXOOSALZSBW-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.61
Rot. Bonds5

About 3-butoxy-3-methylpent-1-yne

3-butoxy-3-methylpent-1-yne (PubChem CID 15390571) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 3-butoxy-3-methylpent-1-yne.

Molecular Properties

Compound Name3-butoxy-3-methylpent-1-yne
PubChem CID15390571
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name3-butoxy-3-methylpent-1-yne
SMILESC#CC(C)(CC)OCCCC
InChIInChI=1S/C10H18O/c1-5-8-9-11-10(4,6-2)7-3/h2H,5,7-9H2,1,3-4H3
InChIKeyVVZPXOOSALZSBW-UHFFFAOYSA-N
XLogP2.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-butoxy-3-methylpent-1-yne?
The IUPAC name of 3-butoxy-3-methylpent-1-yne (CID 15390571) is 3-butoxy-3-methylpent-1-yne.
What is the SMILES notation for 3-butoxy-3-methylpent-1-yne?
The canonical SMILES for 3-butoxy-3-methylpent-1-yne is C#CC(C)(CC)OCCCC.
What is the InChIKey of 3-butoxy-3-methylpent-1-yne?
The InChIKey is VVZPXOOSALZSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-5-8-9-11-10(4,6-2)7-3/h2H,5,7-9H2,1,3-4H3.
What are the key properties of 3-butoxy-3-methylpent-1-yne?
3-butoxy-3-methylpent-1-yne has a molecular weight of 154.25 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-3-methylpent-1-yne is sourced from PubChem (CID 15390571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).