methyl 2,2,3-trimethyl-4-phenylhexanoate

C16H24O2 — CID 155280423

IUPACmethyl 2,2,3-trimethyl-4-phenylhexanoate
SMILESCCC(c1ccccc1)C(C)C(C)(C)C(=O)OC
InChIInChI=1S/C16H24O2/c1-6-14(13-10-8-7-9-11-13)12(2)16(3,4)15(17)18-5/h7-12,14H,6H2,1-5H3
InChIKeyXJYINRDZIXCBSF-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.02
Rot. Bonds5

About methyl 2,2,3-trimethyl-4-phenylhexanoate

methyl 2,2,3-trimethyl-4-phenylhexanoate (PubChem CID 155280423) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is methyl 2,2,3-trimethyl-4-phenylhexanoate.

Molecular Properties

Compound Namemethyl 2,2,3-trimethyl-4-phenylhexanoate
PubChem CID155280423
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namemethyl 2,2,3-trimethyl-4-phenylhexanoate
SMILESCCC(c1ccccc1)C(C)C(C)(C)C(=O)OC
InChIInChI=1S/C16H24O2/c1-6-14(13-10-8-7-9-11-13)12(2)16(3,4)15(17)18-5/h7-12,14H,6H2,1-5H3
InChIKeyXJYINRDZIXCBSF-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl 2-ethyl-2-[(R)-hydroxy(phenyl)methyl]butanoate
CID 10561798
methyl 2,2-dimethyl-3-(1-phenylpropylamino)propanoate
CID 79623966
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
(2S)-3-phenylpentan-2-ol
CID 45048673
3-phenylpentan-2-yl carbamate
CID 70616482
methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate
CID 104643578
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
3,4-diphenylhexanoic acid
CID 153127747
methyl (2S,3S)-2-benzamido-3-ethoxy-2-methylbutanoate
CID 101027737
2-ethyl-3-(1-phenylpropyl)butanedioic acid
CID 20603732
3-methoxy-2,2-dimethyl-1,3-diphenylpropan-1-one
CID 100923277

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3-trimethyl-4-phenylhexanoate?
The IUPAC name of methyl 2,2,3-trimethyl-4-phenylhexanoate (CID 155280423) is methyl 2,2,3-trimethyl-4-phenylhexanoate.
What is the SMILES notation for methyl 2,2,3-trimethyl-4-phenylhexanoate?
The canonical SMILES for methyl 2,2,3-trimethyl-4-phenylhexanoate is CCC(c1ccccc1)C(C)C(C)(C)C(=O)OC.
What is the InChIKey of methyl 2,2,3-trimethyl-4-phenylhexanoate?
The InChIKey is XJYINRDZIXCBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-6-14(13-10-8-7-9-11-13)12(2)16(3,4)15(17)18-5/h7-12,14H,6H2,1-5H3.
What are the key properties of methyl 2,2,3-trimethyl-4-phenylhexanoate?
methyl 2,2,3-trimethyl-4-phenylhexanoate has a molecular weight of 248.37 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3-trimethyl-4-phenylhexanoate is sourced from PubChem (CID 155280423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).