methyl (2R)-3,3-dimethyl-2-phenylheptanoate

C16H24O2 — CID 101030842

IUPACmethyl (2R)-3,3-dimethyl-2-phenylheptanoate
SMILESCCCCC(C)(C)[C@@H](C(=O)OC)c1ccccc1
InChIInChI=1S/C16H24O2/c1-5-6-12-16(2,3)14(15(17)18-4)13-10-8-7-9-11-13/h7-11,14H,5-6,12H2,1-4H3/t14-/m1/s1
InChIKeyCJWUJRVUDXXTTC-CQSZACIVSA-N
MW248.37 g/mol
LogP4.16
Rot. Bonds6

About methyl (2R)-3,3-dimethyl-2-phenylheptanoate

methyl (2R)-3,3-dimethyl-2-phenylheptanoate (PubChem CID 101030842) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is methyl (2R)-3,3-dimethyl-2-phenylheptanoate.

Molecular Properties

Compound Namemethyl (2R)-3,3-dimethyl-2-phenylheptanoate
PubChem CID101030842
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namemethyl (2R)-3,3-dimethyl-2-phenylheptanoate
SMILESCCCCC(C)(C)[C@@H](C(=O)OC)c1ccccc1
InChIInChI=1S/C16H24O2/c1-5-6-12-16(2,3)14(15(17)18-4)13-10-8-7-9-11-13/h7-11,14H,5-6,12H2,1-4H3/t14-/m1/s1
InChIKeyCJWUJRVUDXXTTC-CQSZACIVSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431
methyl 2-chloro-2-[hydroxy(phenyl)methyl]hexanoate
CID 10707211
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
methyl 2-phenylheptanoate
CID 143443478
methyl (2R)-2-decoxy-2-phenylacetate
CID 45114277
butyl 3-tert-butyl-3-hydroxy-4,4-dimethyl-2-phenylpentanoate
CID 174975503
methyl (2R)-2-[[(2S)-2-hydroxy-2-methylbutanoyl]amino]-2-phenylacetate
CID 10778083
1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate
CID 102442872
methyl 2-(aminomethyl)-2-phenylhexanoate
CID 106489213
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
2-phenylhexan-2-ylurea
CID 121306915
butyl (2R)-2-acetamido-2-phenylacetate
CID 11096964

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3,3-dimethyl-2-phenylheptanoate?
The IUPAC name of methyl (2R)-3,3-dimethyl-2-phenylheptanoate (CID 101030842) is methyl (2R)-3,3-dimethyl-2-phenylheptanoate.
What is the SMILES notation for methyl (2R)-3,3-dimethyl-2-phenylheptanoate?
The canonical SMILES for methyl (2R)-3,3-dimethyl-2-phenylheptanoate is CCCCC(C)(C)[C@@H](C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2R)-3,3-dimethyl-2-phenylheptanoate?
The InChIKey is CJWUJRVUDXXTTC-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-6-12-16(2,3)14(15(17)18-4)13-10-8-7-9-11-13/h7-11,14H,5-6,12H2,1-4H3/t14-/m1/s1.
What are the key properties of methyl (2R)-3,3-dimethyl-2-phenylheptanoate?
methyl (2R)-3,3-dimethyl-2-phenylheptanoate has a molecular weight of 248.37 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3,3-dimethyl-2-phenylheptanoate is sourced from PubChem (CID 101030842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).