ethyl (E)-3-[(2R)-5,5-dimethyloxolan-2-yl]prop-2-enoate

C11H18O3 — CID 25265956

IUPACethyl (E)-3-[(2R)-5,5-dimethyloxolan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1CCC(C)(C)O1
InChIInChI=1S/C11H18O3/c1-4-13-10(12)6-5-9-7-8-11(2,3)14-9/h5-6,9H,4,7-8H2,1-3H3/b6-5+/t9-/m0/s1
InChIKeyNXEHRIBYLPFRRB-CYNONHLPSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds3

About ethyl (E)-3-[(2R)-5,5-dimethyloxolan-2-yl]prop-2-enoate

ethyl (E)-3-[(2R)-5,5-dimethyloxolan-2-yl]prop-2-enoate (PubChem CID 25265956) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl (E)-3-[(2R)-5,5-dimethyloxolan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2R)-5,5-dimethyloxolan-2-yl]prop-2-enoate
PubChem CID25265956
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl (E)-3-[(2R)-5,5-dimethyloxolan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1CCC(C)(C)O1
InChIInChI=1S/C11H18O3/c1-4-13-10(12)6-5-9-7-8-11(2,3)14-9/h5-6,9H,4,7-8H2,1-3H3/b6-5+/t9-/m0/s1
InChIKeyNXEHRIBYLPFRRB-CYNONHLPSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Mkn-003B
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(3E,6Z,8S,9Z,14S)-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-triene-2,5-dione
CID 134157703
5-Butylfuran-2(5H)-one
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(2S)-2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one
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14-Methyl-1-oxacyclotetradeca-3,5,9-trien-2-one
CID 76418365
2-(6-methylheptyl)-2H-uran-5-one
CID 156581187
(2S)-2-[(6S)-6-methyloctyl]-2H-uran-5-one
CID 156581188
methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate
CID 162922478

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2R)-5,5-dimethyloxolan-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2R)-5,5-dimethyloxolan-2-yl]prop-2-enoate (CID 25265956) is ethyl (E)-3-[(2R)-5,5-dimethyloxolan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2R)-5,5-dimethyloxolan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2R)-5,5-dimethyloxolan-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1CCC(C)(C)O1.
What is the InChIKey of ethyl (E)-3-[(2R)-5,5-dimethyloxolan-2-yl]prop-2-enoate?
The InChIKey is NXEHRIBYLPFRRB-CYNONHLPSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-13-10(12)6-5-9-7-8-11(2,3)14-9/h5-6,9H,4,7-8H2,1-3H3/b6-5+/t9-/m0/s1.
What are the key properties of ethyl (E)-3-[(2R)-5,5-dimethyloxolan-2-yl]prop-2-enoate?
ethyl (E)-3-[(2R)-5,5-dimethyloxolan-2-yl]prop-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2R)-5,5-dimethyloxolan-2-yl]prop-2-enoate is sourced from PubChem (CID 25265956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).