ethyl 2-[(2S,5R)-5-propan-2-yloxan-2-yl]prop-2-enoate

C13H22O3 — CID 101143841

IUPACethyl 2-[(2S,5R)-5-propan-2-yloxan-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1CC[C@H](C(C)C)CO1
InChIInChI=1S/C13H22O3/c1-5-15-13(14)10(4)12-7-6-11(8-16-12)9(2)3/h9,11-12H,4-8H2,1-3H3/t11-,12-/m0/s1
InChIKeyQOTFTUPIPASHOK-RYUDHWBXSA-N
MW226.32 g/mol
LogP2.56
Rot. Bonds4

About ethyl 2-[(2S,5R)-5-propan-2-yloxan-2-yl]prop-2-enoate

ethyl 2-[(2S,5R)-5-propan-2-yloxan-2-yl]prop-2-enoate (PubChem CID 101143841) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 2-[(2S,5R)-5-propan-2-yloxan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2S,5R)-5-propan-2-yloxan-2-yl]prop-2-enoate
PubChem CID101143841
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl 2-[(2S,5R)-5-propan-2-yloxan-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1CC[C@H](C(C)C)CO1
InChIInChI=1S/C13H22O3/c1-5-15-13(14)10(4)12-7-6-11(8-16-12)9(2)3/h9,11-12H,4-8H2,1-3H3/t11-,12-/m0/s1
InChIKeyQOTFTUPIPASHOK-RYUDHWBXSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.56
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

Ethyl 2-[cyclohexyl(hydroxy)methyl]prop-2-enoate
CID 11241315
4-Cyclohexyl-6-methyl-3-methylideneoxan-2-one
CID 45483942
Methyl 2-[acetyloxy(cyclohexyl)methyl]prop-2-enoate
CID 102177746
Ethyl 5,6-dimethyl-2-methylideneheptanoate
CID 134965210
Butan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate
CID 165388499
Propan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate
CID 165388558
6-Butyl-2,2-dimethyl-5-methylideneoxan-4-one
CID 11183194
ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate
CID 11414035
(4R,5R)-5-cyclohexyl-4-methyl-3-methylideneoxolan-2-one
CID 14083928
ethyl 2-[(2R,5S,6S)-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate
CID 25053796
4-Cyclohexyl-3-methylideneoxetan-2-one
CID 85981918
(4S,5S)-4-butyl-5-cyclohexyl-3-methylideneoxolan-2-one
CID 101644815

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,5R)-5-propan-2-yloxan-2-yl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2S,5R)-5-propan-2-yloxan-2-yl]prop-2-enoate (CID 101143841) is ethyl 2-[(2S,5R)-5-propan-2-yloxan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2S,5R)-5-propan-2-yloxan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2S,5R)-5-propan-2-yloxan-2-yl]prop-2-enoate is C=C(C(=O)OCC)[C@@H]1CC[C@H](C(C)C)CO1.
What is the InChIKey of ethyl 2-[(2S,5R)-5-propan-2-yloxan-2-yl]prop-2-enoate?
The InChIKey is QOTFTUPIPASHOK-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-15-13(14)10(4)12-7-6-11(8-16-12)9(2)3/h9,11-12H,4-8H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of ethyl 2-[(2S,5R)-5-propan-2-yloxan-2-yl]prop-2-enoate?
ethyl 2-[(2S,5R)-5-propan-2-yloxan-2-yl]prop-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,5R)-5-propan-2-yloxan-2-yl]prop-2-enoate is sourced from PubChem (CID 101143841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).