[(2R)-2-[(4-methoxyphenyl)methoxy]-4-oxobutyl] 2,2-dimethylpropanoate

C17H24O5 — CID 11077714

IUPAC[(2R)-2-[(4-methoxyphenyl)methoxy]-4-oxobutyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(CO[C@H](CC=O)COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C17H24O5/c1-17(2,3)16(19)22-12-15(9-10-18)21-11-13-5-7-14(20-4)8-6-13/h5-8,10,15H,9,11-12H2,1-4H3/t15-/m1/s1
InChIKeyRATPLMPSFWWZKV-OAHLLOKOSA-N
MW308.37 g/mol
LogP2.76
Rot. Bonds8

About [(2R)-2-[(4-methoxyphenyl)methoxy]-4-oxobutyl] 2,2-dimethylpropanoate

[(2R)-2-[(4-methoxyphenyl)methoxy]-4-oxobutyl] 2,2-dimethylpropanoate (PubChem CID 11077714) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(2R)-2-[(4-methoxyphenyl)methoxy]-4-oxobutyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-2-[(4-methoxyphenyl)methoxy]-4-oxobutyl] 2,2-dimethylpropanoate
PubChem CID11077714
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(2R)-2-[(4-methoxyphenyl)methoxy]-4-oxobutyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(CO[C@H](CC=O)COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C17H24O5/c1-17(2,3)16(19)22-12-15(9-10-18)21-11-13-5-7-14(20-4)8-6-13/h5-8,10,15H,9,11-12H2,1-4H3/t15-/m1/s1
InChIKeyRATPLMPSFWWZKV-OAHLLOKOSA-N
XLogP2.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-[(2R,3S,4R,5S,6S)-4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl]-2-[(4-methoxyphenyl)methoxy]propyl] 2,2-dimethylpropanoate
CID 100978297
[(2R)-4-hydroxy-2-[(4-methoxyphenyl)methoxy]butyl] acetate
CID 11448551
5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal
CID 75162787
methyl (E,5R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 11234824
2-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 146450943
[(3S)-3-(2-hydroxypropan-2-yloxy)-5-[(4-methoxyphenyl)methoxy]pentyl] 2,2-dimethylpropanoate
CID 126636545
(2R)-2-[(4-methoxyphenyl)methoxy]pent-4-en-1-ol
CID 11673005
(3S)-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-5-phenylmethoxypentanal
CID 53362814
bis[(4-methoxyphenyl)methyl] 2,2-dihydroxypropanedioate
CID 19075817
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
[(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] 2,2-dimethylpropanoate
CID 91516168
(4-methoxyphenyl)methyl 2-amino-3,3-dimethylbutanoate
CID 61304700

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4-methoxyphenyl)methoxy]-4-oxobutyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-2-[(4-methoxyphenyl)methoxy]-4-oxobutyl] 2,2-dimethylpropanoate (CID 11077714) is [(2R)-2-[(4-methoxyphenyl)methoxy]-4-oxobutyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-2-[(4-methoxyphenyl)methoxy]-4-oxobutyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-2-[(4-methoxyphenyl)methoxy]-4-oxobutyl] 2,2-dimethylpropanoate is COc1ccc(CO[C@H](CC=O)COC(=O)C(C)(C)C)cc1.
What is the InChIKey of [(2R)-2-[(4-methoxyphenyl)methoxy]-4-oxobutyl] 2,2-dimethylpropanoate?
The InChIKey is RATPLMPSFWWZKV-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24O5/c1-17(2,3)16(19)22-12-15(9-10-18)21-11-13-5-7-14(20-4)8-6-13/h5-8,10,15H,9,11-12H2,1-4H3/t15-/m1/s1.
What are the key properties of [(2R)-2-[(4-methoxyphenyl)methoxy]-4-oxobutyl] 2,2-dimethylpropanoate?
[(2R)-2-[(4-methoxyphenyl)methoxy]-4-oxobutyl] 2,2-dimethylpropanoate has a molecular weight of 308.37 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4-methoxyphenyl)methoxy]-4-oxobutyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11077714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).