but-1-yne;methane;2-methyloxane;2-methyloxolane

C18H40O2 — CID 158895441

IUPACbut-1-yne;methane;2-methyloxane;2-methyloxolane
SMILESC.C.C.C#CCC.CC1CCCCO1.CC1CCCO1
InChIInChI=1S/C6H12O.C5H10O.C4H6.3CH4/c1-6-4-2-3-5-7-6;1-5-3-2-4-6-5;1-3-4-2;;;/h6H,2-5H2,1H3;5H,2-4H2,1H3;1H,4H2,2H3;3*1H4
InChIKeyJETUTESOMGQHQC-UHFFFAOYSA-N
MW288.52 g/mol
LogP5.70
Rot. Bonds

About but-1-yne;methane;2-methyloxane;2-methyloxolane

but-1-yne;methane;2-methyloxane;2-methyloxolane (PubChem CID 158895441) has the molecular formula C18H40O2 and a molecular weight of 288.52 g/mol. Its IUPAC name is but-1-yne;methane;2-methyloxane;2-methyloxolane.

Molecular Properties

Compound Namebut-1-yne;methane;2-methyloxane;2-methyloxolane
PubChem CID158895441
Molecular FormulaC18H40O2
Molecular Weight288.52 g/mol
Exact Mass288.30
IUPAC Namebut-1-yne;methane;2-methyloxane;2-methyloxolane
SMILESC.C.C.C#CCC.CC1CCCCO1.CC1CCCO1
InChIInChI=1S/C6H12O.C5H10O.C4H6.3CH4/c1-6-4-2-3-5-7-6;1-5-3-2-4-6-5;1-3-4-2;;;/h6H,2-5H2,1H3;5H,2-4H2,1H3;1H,4H2,2H3;3*1H4
InChIKeyJETUTESOMGQHQC-UHFFFAOYSA-N
XLogP5.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.52
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyloxane;propane
CID 171074580
2-methyloxane;hydrochloride
CID 141105834
2-methyloxolane;oxolane
CID 69253648
ethane;formaldehyde;2-methyloxolane
CID 145378358
ethylbenzene;2-methyloxane
CID 159203752
but-1-yne;oxolane
CID 175164461
2-methyloxolane;1-methylpiperidine
CID 164525198
2-methyloxane sulfamate
CID 22223465
2-methyloxolane;trimethyl borate
CID 174059312
diethyl carbonate;2-methyloxolane
CID 174662331
ethane;methanol;2-methyloxane;oxan-2-ylmethanol
CID 159746076
2-methoxy-2-methylpropane;2-methyloxolane
CID 67153137

Frequently Asked Questions

What is the IUPAC name of but-1-yne;methane;2-methyloxane;2-methyloxolane?
The IUPAC name of but-1-yne;methane;2-methyloxane;2-methyloxolane (CID 158895441) is but-1-yne;methane;2-methyloxane;2-methyloxolane.
What is the SMILES notation for but-1-yne;methane;2-methyloxane;2-methyloxolane?
The canonical SMILES for but-1-yne;methane;2-methyloxane;2-methyloxolane is C.C.C.C#CCC.CC1CCCCO1.CC1CCCO1.
What is the InChIKey of but-1-yne;methane;2-methyloxane;2-methyloxolane?
The InChIKey is JETUTESOMGQHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C5H10O.C4H6.3CH4/c1-6-4-2-3-5-7-6;1-5-3-2-4-6-5;1-3-4-2;;;/h6H,2-5H2,1H3;5H,2-4H2,1H3;1H,4H2,2H3;3*1H4.
What are the key properties of but-1-yne;methane;2-methyloxane;2-methyloxolane?
but-1-yne;methane;2-methyloxane;2-methyloxolane has a molecular weight of 288.52 g/mol, XLogP of 5.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;methane;2-methyloxane;2-methyloxolane is sourced from PubChem (CID 158895441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).