tert-butyl 4-methoxy-2,2-dimethyl-5-phenylmethoxypentanoate

C19H30O4 — CID 172759732

IUPACtert-butyl 4-methoxy-2,2-dimethyl-5-phenylmethoxypentanoate
SMILESCOC(COCc1ccccc1)CC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30O4/c1-18(2,3)23-17(20)19(4,5)12-16(21-6)14-22-13-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3
InChIKeyLNCBTSZIJTUIIT-UHFFFAOYSA-N
MW322.44 g/mol
LogP3.98
Rot. Bonds8

About tert-butyl 4-methoxy-2,2-dimethyl-5-phenylmethoxypentanoate

tert-butyl 4-methoxy-2,2-dimethyl-5-phenylmethoxypentanoate (PubChem CID 172759732) has the molecular formula C19H30O4 and a molecular weight of 322.44 g/mol. Its IUPAC name is tert-butyl 4-methoxy-2,2-dimethyl-5-phenylmethoxypentanoate.

Molecular Properties

Compound Nametert-butyl 4-methoxy-2,2-dimethyl-5-phenylmethoxypentanoate
PubChem CID172759732
Molecular FormulaC19H30O4
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Nametert-butyl 4-methoxy-2,2-dimethyl-5-phenylmethoxypentanoate
SMILESCOC(COCc1ccccc1)CC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30O4/c1-18(2,3)23-17(20)19(4,5)12-16(21-6)14-22-13-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3
InChIKeyLNCBTSZIJTUIIT-UHFFFAOYSA-N
XLogP3.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methane;4-methoxy-5-phenylmethoxypentan-2-one
CID 159731500
tert-butyl (2R)-2-(phenylmethoxymethyl)butanoate
CID 134963822
tert-butyl (2S)-3-amino-2-hydroxy-4-phenylmethoxybutanoate
CID 71433233
tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate
CID 21040751
tert-butyl N-[2-(1-hydroxy-3-phenylmethoxypropan-2-yl)oxyethyl]carbamate
CID 86645501
2-amino-4,4-dimethyl-1-phenylmethoxypentan-3-one
CID 142227491
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid
CID 22557178
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
methyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylmethoxypropanoate
CID 67023671
tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methoxy-2,2-dimethyl-5-phenylmethoxypentanoate?
The IUPAC name of tert-butyl 4-methoxy-2,2-dimethyl-5-phenylmethoxypentanoate (CID 172759732) is tert-butyl 4-methoxy-2,2-dimethyl-5-phenylmethoxypentanoate.
What is the SMILES notation for tert-butyl 4-methoxy-2,2-dimethyl-5-phenylmethoxypentanoate?
The canonical SMILES for tert-butyl 4-methoxy-2,2-dimethyl-5-phenylmethoxypentanoate is COC(COCc1ccccc1)CC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-methoxy-2,2-dimethyl-5-phenylmethoxypentanoate?
The InChIKey is LNCBTSZIJTUIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-18(2,3)23-17(20)19(4,5)12-16(21-6)14-22-13-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3.
What are the key properties of tert-butyl 4-methoxy-2,2-dimethyl-5-phenylmethoxypentanoate?
tert-butyl 4-methoxy-2,2-dimethyl-5-phenylmethoxypentanoate has a molecular weight of 322.44 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methoxy-2,2-dimethyl-5-phenylmethoxypentanoate is sourced from PubChem (CID 172759732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).