[(1R)-3-methyl-1-phenylbutyl] benzoate

C18H20O2 — CID 15503412

IUPAC[(1R)-3-methyl-1-phenylbutyl] benzoate
SMILESCC(C)C[C@@H](OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H20O2/c1-14(2)13-17(15-9-5-3-6-10-15)20-18(19)16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3/t17-/m1/s1
InChIKeyLHTQMTDXFBKVEG-QGZVFWFLSA-N
MW268.36 g/mol
LogP4.63
Rot. Bonds5

About [(1R)-3-methyl-1-phenylbutyl] benzoate

[(1R)-3-methyl-1-phenylbutyl] benzoate (PubChem CID 15503412) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is [(1R)-3-methyl-1-phenylbutyl] benzoate.

Molecular Properties

Compound Name[(1R)-3-methyl-1-phenylbutyl] benzoate
PubChem CID15503412
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name[(1R)-3-methyl-1-phenylbutyl] benzoate
SMILESCC(C)C[C@@H](OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H20O2/c1-14(2)13-17(15-9-5-3-6-10-15)20-18(19)16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3/t17-/m1/s1
InChIKeyLHTQMTDXFBKVEG-QGZVFWFLSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
1-phenylhexyl benzoate
CID 57263824
1-phenylethyl benzoate
CID 174857426
[(Z)-1-phenylpent-3-enyl] benzoate
CID 15142799
(2-benzoyloxy-2-phenylethyl)-ethyl-dimethylazanium
CID 24833212
(1-benzoyloxy-2,6-dimethylheptyl) benzoate
CID 141326408
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
(2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate
CID 23125850
[(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate
CID 22838168
(2-diethoxyphosphoryl-1-phenylethyl) benzoate
CID 56963886
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037
[5-(4-benzoylbenzoyl)oxy-2,7-diphenyloctan-4-yl] 4-benzoylbenzoate
CID 70881821

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-phenylbutyl] benzoate?
The IUPAC name of [(1R)-3-methyl-1-phenylbutyl] benzoate (CID 15503412) is [(1R)-3-methyl-1-phenylbutyl] benzoate.
What is the SMILES notation for [(1R)-3-methyl-1-phenylbutyl] benzoate?
The canonical SMILES for [(1R)-3-methyl-1-phenylbutyl] benzoate is CC(C)C[C@@H](OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R)-3-methyl-1-phenylbutyl] benzoate?
The InChIKey is LHTQMTDXFBKVEG-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20O2/c1-14(2)13-17(15-9-5-3-6-10-15)20-18(19)16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3/t17-/m1/s1.
What are the key properties of [(1R)-3-methyl-1-phenylbutyl] benzoate?
[(1R)-3-methyl-1-phenylbutyl] benzoate has a molecular weight of 268.36 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-phenylbutyl] benzoate is sourced from PubChem (CID 15503412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).