benzyl (2S)-2,5-dimethyl-5-(2-methylpropanoyloxy)hexanoate

C19H28O4 — CID 167076108

IUPACbenzyl (2S)-2,5-dimethyl-5-(2-methylpropanoyloxy)hexanoate
SMILESCC(C)C(=O)OC(C)(C)CC[C@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H28O4/c1-14(2)17(20)23-19(4,5)12-11-15(3)18(21)22-13-16-9-7-6-8-10-16/h6-10,14-15H,11-13H2,1-5H3/t15-/m0/s1
InChIKeyIBZJBIMXHLOOBE-HNNXBMFYSA-N
MW320.43 g/mol
LogP4.12
Rot. Bonds8

About benzyl (2S)-2,5-dimethyl-5-(2-methylpropanoyloxy)hexanoate

benzyl (2S)-2,5-dimethyl-5-(2-methylpropanoyloxy)hexanoate (PubChem CID 167076108) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is benzyl (2S)-2,5-dimethyl-5-(2-methylpropanoyloxy)hexanoate.

Molecular Properties

Compound Namebenzyl (2S)-2,5-dimethyl-5-(2-methylpropanoyloxy)hexanoate
PubChem CID167076108
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namebenzyl (2S)-2,5-dimethyl-5-(2-methylpropanoyloxy)hexanoate
SMILESCC(C)C(=O)OC(C)(C)CC[C@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H28O4/c1-14(2)17(20)23-19(4,5)12-11-15(3)18(21)22-13-16-9-7-6-8-10-16/h6-10,14-15H,11-13H2,1-5H3/t15-/m0/s1
InChIKeyIBZJBIMXHLOOBE-HNNXBMFYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 2-methylhex-5-enoate
CID 14713099
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
tert-butyl (2R)-4-(benzylamino)-2-methylbutanoate
CID 134965842
benzyl (2R)-6-[methoxy(methyl)amino]-2-methyl-6-oxohexanoate
CID 163255717

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2,5-dimethyl-5-(2-methylpropanoyloxy)hexanoate?
The IUPAC name of benzyl (2S)-2,5-dimethyl-5-(2-methylpropanoyloxy)hexanoate (CID 167076108) is benzyl (2S)-2,5-dimethyl-5-(2-methylpropanoyloxy)hexanoate.
What is the SMILES notation for benzyl (2S)-2,5-dimethyl-5-(2-methylpropanoyloxy)hexanoate?
The canonical SMILES for benzyl (2S)-2,5-dimethyl-5-(2-methylpropanoyloxy)hexanoate is CC(C)C(=O)OC(C)(C)CC[C@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2,5-dimethyl-5-(2-methylpropanoyloxy)hexanoate?
The InChIKey is IBZJBIMXHLOOBE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28O4/c1-14(2)17(20)23-19(4,5)12-11-15(3)18(21)22-13-16-9-7-6-8-10-16/h6-10,14-15H,11-13H2,1-5H3/t15-/m0/s1.
What are the key properties of benzyl (2S)-2,5-dimethyl-5-(2-methylpropanoyloxy)hexanoate?
benzyl (2S)-2,5-dimethyl-5-(2-methylpropanoyloxy)hexanoate has a molecular weight of 320.43 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2,5-dimethyl-5-(2-methylpropanoyloxy)hexanoate is sourced from PubChem (CID 167076108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).