3-butoxyhept-1-yne

C11H20O — CID 88798998

IUPAC3-butoxyhept-1-yne
SMILESC#CC(CCCC)OCCCC
InChIInChI=1S/C11H20O/c1-4-7-9-11(6-3)12-10-8-5-2/h3,11H,4-5,7-10H2,1-2H3
InChIKeyJKZGTKYKVBOTLW-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.00
Rot. Bonds7

About 3-butoxyhept-1-yne

3-butoxyhept-1-yne (PubChem CID 88798998) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 3-butoxyhept-1-yne.

Molecular Properties

Compound Name3-butoxyhept-1-yne
PubChem CID88798998
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name3-butoxyhept-1-yne
SMILESC#CC(CCCC)OCCCC
InChIInChI=1S/C11H20O/c1-4-7-9-11(6-3)12-10-8-5-2/h3,11H,4-5,7-10H2,1-2H3
InChIKeyJKZGTKYKVBOTLW-UHFFFAOYSA-N
XLogP3.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.00
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

5-(1-Methylethoxy)-1-pentyne
CID 58120572
2-Hex-1-ynyloxolane
CID 3734325
Hex-2-yl ether
CID 12418371
Butylather
CID 13316158
Butyl 1-methylpentyl ether
CID 20545595
3-Butoxyoct-1-yne
CID 20555681
1-But-3-yn-2-yloxybutane
CID 21953474
8-Ethoxyoct-3-yne
CID 134856042
3-Pentoxyoct-1-yne
CID 11041692
3-[(2-Methylpropan-2-yl)oxy]oct-1-yne
CID 12854183
2-Hept-1-ynyloxolane
CID 10103522
3-(1,1-Dimethylethoxy)-1-hexyne
CID 10997331

Frequently Asked Questions

What is the IUPAC name of 3-butoxyhept-1-yne?
The IUPAC name of 3-butoxyhept-1-yne (CID 88798998) is 3-butoxyhept-1-yne.
What is the SMILES notation for 3-butoxyhept-1-yne?
The canonical SMILES for 3-butoxyhept-1-yne is C#CC(CCCC)OCCCC.
What is the InChIKey of 3-butoxyhept-1-yne?
The InChIKey is JKZGTKYKVBOTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-4-7-9-11(6-3)12-10-8-5-2/h3,11H,4-5,7-10H2,1-2H3.
What are the key properties of 3-butoxyhept-1-yne?
3-butoxyhept-1-yne has a molecular weight of 168.28 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxyhept-1-yne is sourced from PubChem (CID 88798998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).