1-(but-3-ynoxymethoxy)hexane

C11H20O2 — CID 156529666

IUPAC1-(but-3-ynoxymethoxy)hexane
SMILESC#CCCOCOCCCCCC
InChIInChI=1S/C11H20O2/c1-3-5-7-8-10-13-11-12-9-6-4-2/h2H,3,5-11H2,1H3
InChIKeyQIQVDKNXIXONHE-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.58
Rot. Bonds9

About 1-(but-3-ynoxymethoxy)hexane

1-(but-3-ynoxymethoxy)hexane (PubChem CID 156529666) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 1-(but-3-ynoxymethoxy)hexane.

Molecular Properties

Compound Name1-(but-3-ynoxymethoxy)hexane
PubChem CID156529666
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name1-(but-3-ynoxymethoxy)hexane
SMILESC#CCCOCOCCCCCC
InChIInChI=1S/C11H20O2/c1-3-5-7-8-10-13-11-12-9-6-4-2/h2H,3,5-11H2,1H3
InChIKeyQIQVDKNXIXONHE-UHFFFAOYSA-N
XLogP2.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9-(hexoxymethoxy)non-1-yne
CID 156529681
9-(octoxymethoxy)non-1-yne
CID 156529699
1-(pent-4-ynoxymethoxy)octane
CID 156529634
1-(prop-2-ynoxymethoxy)decane
CID 156529651
11-hexoxyundec-1-yne
CID 89349998
8-(ethoxymethoxy)oct-1-yne
CID 156529670
1,4-bis(but-3-ynoxy)butane
CID 123521140
6-(hexoxymethoxy)hex-3-yn-1-ol
CID 164728505
oct-1-yne
CID 19597608
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-heptacosoxyheptacosane
CID 57287180

Frequently Asked Questions

What is the IUPAC name of 1-(but-3-ynoxymethoxy)hexane?
The IUPAC name of 1-(but-3-ynoxymethoxy)hexane (CID 156529666) is 1-(but-3-ynoxymethoxy)hexane.
What is the SMILES notation for 1-(but-3-ynoxymethoxy)hexane?
The canonical SMILES for 1-(but-3-ynoxymethoxy)hexane is C#CCCOCOCCCCCC.
What is the InChIKey of 1-(but-3-ynoxymethoxy)hexane?
The InChIKey is QIQVDKNXIXONHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11-12-9-6-4-2/h2H,3,5-11H2,1H3.
What are the key properties of 1-(but-3-ynoxymethoxy)hexane?
1-(but-3-ynoxymethoxy)hexane has a molecular weight of 184.28 g/mol, XLogP of 2.58, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-3-ynoxymethoxy)hexane is sourced from PubChem (CID 156529666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).