benzyl (3R)-3-tert-butyl-5-methylhexanoate

C18H28O2 — CID 167662397

IUPACbenzyl (3R)-3-tert-butyl-5-methylhexanoate
SMILESCC(C)C[C@H](CC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C18H28O2/c1-14(2)11-16(18(3,4)5)12-17(19)20-13-15-9-7-6-8-10-15/h6-10,14,16H,11-13H2,1-5H3/t16-/m1/s1
InChIKeyFSHFJGUGTVMGSO-MRXNPFEDSA-N
MW276.42 g/mol
LogP4.83
Rot. Bonds6

About benzyl (3R)-3-tert-butyl-5-methylhexanoate

benzyl (3R)-3-tert-butyl-5-methylhexanoate (PubChem CID 167662397) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is benzyl (3R)-3-tert-butyl-5-methylhexanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-tert-butyl-5-methylhexanoate
PubChem CID167662397
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Namebenzyl (3R)-3-tert-butyl-5-methylhexanoate
SMILESCC(C)C[C@H](CC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C18H28O2/c1-14(2)11-16(18(3,4)5)12-17(19)20-13-15-9-7-6-8-10-15/h6-10,14,16H,11-13H2,1-5H3/t16-/m1/s1
InChIKeyFSHFJGUGTVMGSO-MRXNPFEDSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 4-amino-3-methylpentanoate
CID 174893438
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
(3R)-3-tert-butyl-11-oxo-11-phenylmethoxyundecanoic acid
CID 70303868
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-tert-butyl-5-methylhexanoate?
The IUPAC name of benzyl (3R)-3-tert-butyl-5-methylhexanoate (CID 167662397) is benzyl (3R)-3-tert-butyl-5-methylhexanoate.
What is the SMILES notation for benzyl (3R)-3-tert-butyl-5-methylhexanoate?
The canonical SMILES for benzyl (3R)-3-tert-butyl-5-methylhexanoate is CC(C)C[C@H](CC(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl (3R)-3-tert-butyl-5-methylhexanoate?
The InChIKey is FSHFJGUGTVMGSO-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28O2/c1-14(2)11-16(18(3,4)5)12-17(19)20-13-15-9-7-6-8-10-15/h6-10,14,16H,11-13H2,1-5H3/t16-/m1/s1.
What are the key properties of benzyl (3R)-3-tert-butyl-5-methylhexanoate?
benzyl (3R)-3-tert-butyl-5-methylhexanoate has a molecular weight of 276.42 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-tert-butyl-5-methylhexanoate is sourced from PubChem (CID 167662397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).