1-butoxy-3-methylbut-1-yne

C9H16O — CID 134873875

IUPAC1-butoxy-3-methylbut-1-yne
SMILESCCCCOC#CC(C)C
InChIInChI=1S/C9H16O/c1-4-5-7-10-8-6-9(2)3/h9H,4-5,7H2,1-3H3
InChIKeyLSHQDDJJFWFWEK-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.42
Rot. Bonds3

About 1-butoxy-3-methylbut-1-yne

1-butoxy-3-methylbut-1-yne (PubChem CID 134873875) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 1-butoxy-3-methylbut-1-yne.

Molecular Properties

Compound Name1-butoxy-3-methylbut-1-yne
PubChem CID134873875
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name1-butoxy-3-methylbut-1-yne
SMILESCCCCOC#CC(C)C
InChIInChI=1S/C9H16O/c1-4-5-7-10-8-6-9(2)3/h9H,4-5,7H2,1-3H3
InChIKeyLSHQDDJJFWFWEK-UHFFFAOYSA-N
XLogP2.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.42
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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Related Compounds

9-(3-Methylbutoxy)nona-3,5-diyne
CID 163024471
1-Butyne, 1-ethoxy-3-methyl-
CID 11029794
1-Butoxypent-1-yne
CID 21919730
1-Butoxybut-1-yne
CID 21919776
1-Methoxynon-4-yne
CID 138974532
1-Butoxyhex-1-yne
CID 12426660
1-Ethoxy-3-methylpentyne
CID 23268684
7-Ethoxyhept-3-yne
CID 101054452
1,8-Dimethoxyoct-4-yne
CID 101885961
3,3-Dimethyl-1-(2-methylpropoxy)but-1-yne
CID 135067054
1-Ethoxy-5-methylhex-2-yne
CID 12541134
1-Methoxy-4-methylpent-2-yne
CID 20823772

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-methylbut-1-yne?
The IUPAC name of 1-butoxy-3-methylbut-1-yne (CID 134873875) is 1-butoxy-3-methylbut-1-yne.
What is the SMILES notation for 1-butoxy-3-methylbut-1-yne?
The canonical SMILES for 1-butoxy-3-methylbut-1-yne is CCCCOC#CC(C)C.
What is the InChIKey of 1-butoxy-3-methylbut-1-yne?
The InChIKey is LSHQDDJJFWFWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-4-5-7-10-8-6-9(2)3/h9H,4-5,7H2,1-3H3.
What are the key properties of 1-butoxy-3-methylbut-1-yne?
1-butoxy-3-methylbut-1-yne has a molecular weight of 140.23 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-methylbut-1-yne is sourced from PubChem (CID 134873875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).