methyl 3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate

C20H28O4 — CID 159363969

IUPACmethyl 3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
SMILESCOC(=O)CC[C@@H]1CCc2cc(CC(=O)OC(C)(C)C)ccc2C1
InChIInChI=1S/C20H28O4/c1-20(2,3)24-19(22)13-15-6-9-16-11-14(5-8-17(16)12-15)7-10-18(21)23-4/h6,9,12,14H,5,7-8,10-11,13H2,1-4H3/t14-/m0/s1
InChIKeySVZMHYIVEMGXTD-AWEZNQCLSA-N
MW332.44 g/mol
LogP3.63
Rot. Bonds5

About methyl 3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate

methyl 3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate (PubChem CID 159363969) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is methyl 3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
PubChem CID159363969
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namemethyl 3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
SMILESCOC(=O)CC[C@@H]1CCc2cc(CC(=O)OC(C)(C)C)ccc2C1
InChIInChI=1S/C20H28O4/c1-20(2,3)24-19(22)13-15-6-9-16-11-14(5-8-17(16)12-15)7-10-18(21)23-4/h6,9,12,14H,5,7-8,10-11,13H2,1-4H3/t14-/m0/s1
InChIKeySVZMHYIVEMGXTD-AWEZNQCLSA-N
XLogP3.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The IUPAC name of methyl 3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate (CID 159363969) is methyl 3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate is COC(=O)CC[C@@H]1CCc2cc(CC(=O)OC(C)(C)C)ccc2C1.
What is the InChIKey of methyl 3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The InChIKey is SVZMHYIVEMGXTD-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28O4/c1-20(2,3)24-19(22)13-15-6-9-16-11-14(5-8-17(16)12-15)7-10-18(21)23-4/h6,9,12,14H,5,7-8,10-11,13H2,1-4H3/t14-/m0/s1.
What are the key properties of methyl 3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
methyl 3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate has a molecular weight of 332.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate is sourced from PubChem (CID 159363969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).