4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-yne

C12H22O2 — CID 130389054

IUPAC4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-yne
SMILESC#CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C12H22O2/c1-7-8-12(4,5)14-10-9-11(2,3)13-6/h1H,8-10H2,2-6H3
InChIKeyGACQWFNCTLKHEK-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.62
Rot. Bonds6

About 4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-yne

4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-yne (PubChem CID 130389054) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-yne.

Molecular Properties

Compound Name4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-yne
PubChem CID130389054
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-yne
SMILESC#CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C12H22O2/c1-7-8-12(4,5)14-10-9-11(2,3)13-6/h1H,8-10H2,2-6H3
InChIKeyGACQWFNCTLKHEK-UHFFFAOYSA-N
XLogP2.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.62
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

3,3-dimethyl-1-(2-methylpent-4-yn-2-yloxy)butane
CID 123970700
1-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]pyrrole-2,5-dione
CID 91346844
2-methyl-6-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]oxyoxane-3,4,5-triol
CID 155082504
3-(3-methoxy-3-methylbutoxy)-3-methylbutan-2-one
CID 123396731
4-(3-methoxy-3-methylbutoxy)-4-methylpentan-1-ol
CID 170009716
2,5-dimethoxy-2,5-dimethylhexane
CID 552009
tert-butyl 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate
CID 88982761
3-methoxy-3-methyl-1-(2-methyl-4-methylsulfonylbutan-2-yl)oxybutane
CID 167212382
trimethyl(2-methylpent-4-yn-2-yloxy)silane
CID 11708134
1,2,3,4,5-pentafluoro-6-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzene
CID 134286097
ethane;[methyl(4-oxobutanoyl)amino] 3-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]oxypropanoate
CID 142467709
3-[3-[(2R)-3-methoxy-2-methylpropoxy]-3-methylbutoxy]-3-methyl-1-prop-2-ynoxybutane
CID 89181317

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-yne?
The IUPAC name of 4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-yne (CID 130389054) is 4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-yne.
What is the SMILES notation for 4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-yne?
The canonical SMILES for 4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-yne is C#CCC(C)(C)OCCC(C)(C)OC.
What is the InChIKey of 4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-yne?
The InChIKey is GACQWFNCTLKHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-7-8-12(4,5)14-10-9-11(2,3)13-6/h1H,8-10H2,2-6H3.
What are the key properties of 4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-yne?
4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-yne has a molecular weight of 198.31 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-yne is sourced from PubChem (CID 130389054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).