methyl 3-[(2S)-2-methyl-3-oxooxolan-2-yl]propanoate

C9H14O4 — CID 134854993

IUPACmethyl 3-[(2S)-2-methyl-3-oxooxolan-2-yl]propanoate
SMILESCOC(=O)CC[C@]1(C)OCCC1=O
InChIInChI=1S/C9H14O4/c1-9(5-3-8(11)12-2)7(10)4-6-13-9/h3-6H2,1-2H3/t9-/m0/s1
InChIKeyCYVPATLDMMLJDN-VIFPVBQESA-N
MW186.21 g/mol
LogP0.69
Rot. Bonds3

About methyl 3-[(2S)-2-methyl-3-oxooxolan-2-yl]propanoate

methyl 3-[(2S)-2-methyl-3-oxooxolan-2-yl]propanoate (PubChem CID 134854993) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 3-[(2S)-2-methyl-3-oxooxolan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-2-methyl-3-oxooxolan-2-yl]propanoate
PubChem CID134854993
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 3-[(2S)-2-methyl-3-oxooxolan-2-yl]propanoate
SMILESCOC(=O)CC[C@]1(C)OCCC1=O
InChIInChI=1S/C9H14O4/c1-9(5-3-8(11)12-2)7(10)4-6-13-9/h3-6H2,1-2H3/t9-/m0/s1
InChIKeyCYVPATLDMMLJDN-VIFPVBQESA-N
XLogP0.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-2-methyl-3-oxooxolan-2-yl]propanoate?
The IUPAC name of methyl 3-[(2S)-2-methyl-3-oxooxolan-2-yl]propanoate (CID 134854993) is methyl 3-[(2S)-2-methyl-3-oxooxolan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S)-2-methyl-3-oxooxolan-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2S)-2-methyl-3-oxooxolan-2-yl]propanoate is COC(=O)CC[C@]1(C)OCCC1=O.
What is the InChIKey of methyl 3-[(2S)-2-methyl-3-oxooxolan-2-yl]propanoate?
The InChIKey is CYVPATLDMMLJDN-VIFPVBQESA-N. The full InChI is InChI=1S/C9H14O4/c1-9(5-3-8(11)12-2)7(10)4-6-13-9/h3-6H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl 3-[(2S)-2-methyl-3-oxooxolan-2-yl]propanoate?
methyl 3-[(2S)-2-methyl-3-oxooxolan-2-yl]propanoate has a molecular weight of 186.21 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-2-methyl-3-oxooxolan-2-yl]propanoate is sourced from PubChem (CID 134854993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).