methyl 2-methyl-2-phenylbutanoate

C12H16O2 — CID 562613

IUPACmethyl 2-methyl-2-phenylbutanoate
SMILESCCC(C)(C(=O)OC)c1ccccc1
InChIInChI=1S/C12H16O2/c1-4-12(2,11(13)14-3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChIKeyPOYRKQFTRHJTMW-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.53
Rot. Bonds3

About methyl 2-methyl-2-phenylbutanoate

methyl 2-methyl-2-phenylbutanoate (PubChem CID 562613) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is methyl 2-methyl-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-phenylbutanoate
PubChem CID562613
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namemethyl 2-methyl-2-phenylbutanoate
SMILESCCC(C)(C(=O)OC)c1ccccc1
InChIInChI=1S/C12H16O2/c1-4-12(2,11(13)14-3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChIKeyPOYRKQFTRHJTMW-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-phenylbutanethioic S-acid
CID 87854025
CID 91481469
CID 91481469
dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate
CID 20631202
(2R)-2-amino-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 66823925
2-phenylpropan-2-yl 2,2-dimethylbutanoate
CID 18730969
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
methyl (2S)-2-methyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-2-phenylpropanoate
CID 100676193
methyl (2R)-2-amino-2-phenylpropanoate;hydrochloride
CID 141027321
methyl 2-phenyl-2-(propan-2-ylamino)butanoate
CID 60786838
1-dibutylphosphoryl-2-methyl-2-phenylbutan-1-one
CID 22910527
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-phenylbutanoate?
The IUPAC name of methyl 2-methyl-2-phenylbutanoate (CID 562613) is methyl 2-methyl-2-phenylbutanoate.
What is the SMILES notation for methyl 2-methyl-2-phenylbutanoate?
The canonical SMILES for methyl 2-methyl-2-phenylbutanoate is CCC(C)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-methyl-2-phenylbutanoate?
The InChIKey is POYRKQFTRHJTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-4-12(2,11(13)14-3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3.
What are the key properties of methyl 2-methyl-2-phenylbutanoate?
methyl 2-methyl-2-phenylbutanoate has a molecular weight of 192.26 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-phenylbutanoate is sourced from PubChem (CID 562613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).