butyl (2R)-3,3-dimethyl-2-phenylbutanoate

C16H24O2 — CID 66805431

IUPACbutyl (2R)-3,3-dimethyl-2-phenylbutanoate
SMILESCCCCOC(=O)[C@@H](c1ccccc1)C(C)(C)C
InChIInChI=1S/C16H24O2/c1-5-6-12-18-15(17)14(16(2,3)4)13-10-8-7-9-11-13/h7-11,14H,5-6,12H2,1-4H3/t14-/m1/s1
InChIKeyAIQRXTYOHMSKOK-CQSZACIVSA-N
MW248.37 g/mol
LogP4.16
Rot. Bonds5

About butyl (2R)-3,3-dimethyl-2-phenylbutanoate

butyl (2R)-3,3-dimethyl-2-phenylbutanoate (PubChem CID 66805431) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is butyl (2R)-3,3-dimethyl-2-phenylbutanoate.

Molecular Properties

Compound Namebutyl (2R)-3,3-dimethyl-2-phenylbutanoate
PubChem CID66805431
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namebutyl (2R)-3,3-dimethyl-2-phenylbutanoate
SMILESCCCCOC(=O)[C@@H](c1ccccc1)C(C)(C)C
InChIInChI=1S/C16H24O2/c1-5-6-12-18-15(17)14(16(2,3)4)13-10-8-7-9-11-13/h7-11,14H,5-6,12H2,1-4H3/t14-/m1/s1
InChIKeyAIQRXTYOHMSKOK-CQSZACIVSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
butyl 3-tert-butyl-3-hydroxy-4,4-dimethyl-2-phenylpentanoate
CID 174975503
argon;butyl 2-phenyl-2-sulfanylacetate
CID 161381761
(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
CID 129385176
dihexyl 2-phenylpropanedioate
CID 19931020
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
pentyl (2S)-2-phenylpropanoate
CID 70845237
butyl 2-phenyltetradecanoate
CID 70564720
dibutyl 2-methyl-3-(1-phenylpropyl)butanedioate
CID 18344467
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
butyl (2R)-2-acetamido-2-phenylacetate
CID 11096964
methyl (2R)-3,3-dimethyl-2-phenylheptanoate
CID 101030842

Frequently Asked Questions

What is the IUPAC name of butyl (2R)-3,3-dimethyl-2-phenylbutanoate?
The IUPAC name of butyl (2R)-3,3-dimethyl-2-phenylbutanoate (CID 66805431) is butyl (2R)-3,3-dimethyl-2-phenylbutanoate.
What is the SMILES notation for butyl (2R)-3,3-dimethyl-2-phenylbutanoate?
The canonical SMILES for butyl (2R)-3,3-dimethyl-2-phenylbutanoate is CCCCOC(=O)[C@@H](c1ccccc1)C(C)(C)C.
What is the InChIKey of butyl (2R)-3,3-dimethyl-2-phenylbutanoate?
The InChIKey is AIQRXTYOHMSKOK-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-6-12-18-15(17)14(16(2,3)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 butyl (2R)-3,3-dimethyl-2-phenylbutanoate?
butyl (2R)-3,3-dimethyl-2-phenylbutanoate has a molecular weight of 248.37 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R)-3,3-dimethyl-2-phenylbutanoate is sourced from PubChem (CID 66805431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).