tert-butyl 5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanoate

C18H26O4 — CID 73073742

IUPACtert-butyl 5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanoate
SMILESCOc1ccc(C(=O)CC(C)C(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H26O4/c1-12(13(2)17(20)22-18(3,4)5)11-16(19)14-7-9-15(21-6)10-8-14/h7-10,12-13H,11H2,1-6H3
InChIKeyLECVEKXSKHMFQF-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.88
Rot. Bonds6

About tert-butyl 5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanoate

tert-butyl 5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanoate (PubChem CID 73073742) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is tert-butyl 5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanoate
PubChem CID73073742
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Nametert-butyl 5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanoate
SMILESCOc1ccc(C(=O)CC(C)C(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H26O4/c1-12(13(2)17(20)22-18(3,4)5)11-16(19)14-7-9-15(21-6)10-8-14/h7-10,12-13H,11H2,1-6H3
InChIKeyLECVEKXSKHMFQF-UHFFFAOYSA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

S-tert-butyl (2S,3R)-5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanethioate
CID 10980211
tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate
CID 87428032
(2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 71508449
3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 22934308
(2R)-2-amino-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 10867909
5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684
tert-butyl 2-amino-4-(4-ethoxyphenyl)-4-oxobutanoate
CID 83224734
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
tert-butyl (2R)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840712
4-amino-1-(4-methoxyphenyl)-4-methylpentan-1-one
CID 116571375
tert-butyl (2S)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840713
tert-butyl 2-[(4-methoxybenzoyl)amino]acetate
CID 135045716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanoate?
The IUPAC name of tert-butyl 5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanoate (CID 73073742) is tert-butyl 5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanoate is COc1ccc(C(=O)CC(C)C(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanoate?
The InChIKey is LECVEKXSKHMFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-12(13(2)17(20)22-18(3,4)5)11-16(19)14-7-9-15(21-6)10-8-14/h7-10,12-13H,11H2,1-6H3.
What are the key properties of tert-butyl 5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanoate?
tert-butyl 5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanoate has a molecular weight of 306.40 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanoate is sourced from PubChem (CID 73073742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).