3,3-dimethylbutan-2-one;2-methoxy-3-methylbut-2-ene

C12H24O2 — CID 160868993

IUPAC3,3-dimethylbutan-2-one;2-methoxy-3-methylbut-2-ene
SMILESCC(=O)C(C)(C)C.COC(C)=C(C)C
InChIInChI=1S/2C6H12O/c1-5(7)6(2,3)4;1-5(2)6(3)7-4/h2*1-4H3
InChIKeySLMYDJBUYZQWJZ-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.57
Rot. Bonds1

About 3,3-dimethylbutan-2-one;2-methoxy-3-methylbut-2-ene

3,3-dimethylbutan-2-one;2-methoxy-3-methylbut-2-ene (PubChem CID 160868993) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-one;2-methoxy-3-methylbut-2-ene.

Molecular Properties

Compound Name3,3-dimethylbutan-2-one;2-methoxy-3-methylbut-2-ene
PubChem CID160868993
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name3,3-dimethylbutan-2-one;2-methoxy-3-methylbut-2-ene
SMILESCC(=O)C(C)(C)C.COC(C)=C(C)C
InChIInChI=1S/2C6H12O/c1-5(7)6(2,3)4;1-5(2)6(3)7-4/h2*1-4H3
InChIKeySLMYDJBUYZQWJZ-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
CID 162191705
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane
CID 159044795
CID 158035989
CID 158035989
methyl acetate;ruthenium
CID 160799101
3,3-dimethylbutan-2-one;2-(2-methoxypropanoyloxy)acetic acid
CID 162206805
2,2-dimethylpropane;2-methoxy-2-methylpropane;methyl acetate
CID 161359364
methyl 2-acetyl-2-hydroxy-3-oxobutanoate
CID 59771908
dimethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate
CID 15759046
methyl 2-acetamido-2-methyl-3-oxobutanoate
CID 87370623
methyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate
CID 54675983
(E)-3-methoxy-2-methylbut-2-enamide
CID 55284643
3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate
CID 139054712

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-one;2-methoxy-3-methylbut-2-ene?
The IUPAC name of 3,3-dimethylbutan-2-one;2-methoxy-3-methylbut-2-ene (CID 160868993) is 3,3-dimethylbutan-2-one;2-methoxy-3-methylbut-2-ene.
What is the SMILES notation for 3,3-dimethylbutan-2-one;2-methoxy-3-methylbut-2-ene?
The canonical SMILES for 3,3-dimethylbutan-2-one;2-methoxy-3-methylbut-2-ene is CC(=O)C(C)(C)C.COC(C)=C(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-one;2-methoxy-3-methylbut-2-ene?
The InChIKey is SLMYDJBUYZQWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12O/c1-5(7)6(2,3)4;1-5(2)6(3)7-4/h2*1-4H3.
What are the key properties of 3,3-dimethylbutan-2-one;2-methoxy-3-methylbut-2-ene?
3,3-dimethylbutan-2-one;2-methoxy-3-methylbut-2-ene has a molecular weight of 200.32 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-one;2-methoxy-3-methylbut-2-ene is sourced from PubChem (CID 160868993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).