methane;1-methoxy-3-methylbut-3-en-2-one

C8H18O2 — CID 159886470

IUPACmethane;1-methoxy-3-methylbut-3-en-2-one
SMILESC.C.C=C(C)C(=O)COC
InChIInChI=1S/C6H10O2.2CH4/c1-5(2)6(7)4-8-3;;/h1,4H2,2-3H3;2*1H4
InChIKeyNUEVSNSYNDDHKM-UHFFFAOYSA-N
MW146.23 g/mol
LogP2.05
Rot. Bonds3

About methane;1-methoxy-3-methylbut-3-en-2-one

methane;1-methoxy-3-methylbut-3-en-2-one (PubChem CID 159886470) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is methane;1-methoxy-3-methylbut-3-en-2-one.

Molecular Properties

Compound Namemethane;1-methoxy-3-methylbut-3-en-2-one
PubChem CID159886470
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Namemethane;1-methoxy-3-methylbut-3-en-2-one
SMILESC.C.C=C(C)C(=O)COC
InChIInChI=1S/C6H10O2.2CH4/c1-5(2)6(7)4-8-3;;/h1,4H2,2-3H3;2*1H4
InChIKeyNUEVSNSYNDDHKM-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-6-methoxy-2-methylhex-1-en-3-one
CID 90779314
(3-methyl-2-oxobut-3-enyl) hydrogen sulfate
CID 19888767
5-methoxy-3-methylidenepentan-2-one;bis(5-methoxy-2-methylpent-1-en-3-one)
CID 91201755
3-methyl-1-trimethoxysilylbut-3-en-2-one
CID 139685268
1-(2-methoxyethylamino)-3-methylbut-3-en-2-one
CID 116591519
1-[butyl(dimethoxy)silyl]oxy-3-methylbut-3-en-2-one
CID 175561104
methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one
CID 158562898
carbanide;methane;1-methoxypropan-2-one;propane;bis(yttrium)
CID 159502208
1,2-dimethoxyethane;methyl 2-methylprop-2-enoate
CID 175106203
methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
barium(2+);bis(2-methoxyacetate)
CID 88657250
2,5-dimethylhexa-1,5-dien-3-one
CID 20789946

Frequently Asked Questions

What is the IUPAC name of methane;1-methoxy-3-methylbut-3-en-2-one?
The IUPAC name of methane;1-methoxy-3-methylbut-3-en-2-one (CID 159886470) is methane;1-methoxy-3-methylbut-3-en-2-one.
What is the SMILES notation for methane;1-methoxy-3-methylbut-3-en-2-one?
The canonical SMILES for methane;1-methoxy-3-methylbut-3-en-2-one is C.C.C=C(C)C(=O)COC.
What is the InChIKey of methane;1-methoxy-3-methylbut-3-en-2-one?
The InChIKey is NUEVSNSYNDDHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.2CH4/c1-5(2)6(7)4-8-3;;/h1,4H2,2-3H3;2*1H4.
What are the key properties of methane;1-methoxy-3-methylbut-3-en-2-one?
methane;1-methoxy-3-methylbut-3-en-2-one has a molecular weight of 146.23 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-methoxy-3-methylbut-3-en-2-one is sourced from PubChem (CID 159886470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).