ethyl 3-[(2S)-3,3-dimethyloxetan-2-yl]propanoate

C10H18O3 — CID 155931556

IUPACethyl 3-[(2S)-3,3-dimethyloxetan-2-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1OCC1(C)C
InChIInChI=1S/C10H18O3/c1-4-12-9(11)6-5-8-10(2,3)7-13-8/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyIXJWBSBCNDHKAM-QMMMGPOBSA-N
MW186.25 g/mol
LogP1.75
Rot. Bonds4

About ethyl 3-[(2S)-3,3-dimethyloxetan-2-yl]propanoate

ethyl 3-[(2S)-3,3-dimethyloxetan-2-yl]propanoate (PubChem CID 155931556) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 3-[(2S)-3,3-dimethyloxetan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2S)-3,3-dimethyloxetan-2-yl]propanoate
PubChem CID155931556
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl 3-[(2S)-3,3-dimethyloxetan-2-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1OCC1(C)C
InChIInChI=1S/C10H18O3/c1-4-12-9(11)6-5-8-10(2,3)7-13-8/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyIXJWBSBCNDHKAM-QMMMGPOBSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-3,3-dimethyloxetan-2-yl]propanoate?
The IUPAC name of ethyl 3-[(2S)-3,3-dimethyloxetan-2-yl]propanoate (CID 155931556) is ethyl 3-[(2S)-3,3-dimethyloxetan-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2S)-3,3-dimethyloxetan-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(2S)-3,3-dimethyloxetan-2-yl]propanoate is CCOC(=O)CC[C@@H]1OCC1(C)C.
What is the InChIKey of ethyl 3-[(2S)-3,3-dimethyloxetan-2-yl]propanoate?
The InChIKey is IXJWBSBCNDHKAM-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-12-9(11)6-5-8-10(2,3)7-13-8/h8H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of ethyl 3-[(2S)-3,3-dimethyloxetan-2-yl]propanoate?
ethyl 3-[(2S)-3,3-dimethyloxetan-2-yl]propanoate has a molecular weight of 186.25 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S)-3,3-dimethyloxetan-2-yl]propanoate is sourced from PubChem (CID 155931556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).