ethyl 2-[(2S,5S)-5-methyloxan-2-yl]prop-2-enoate

C11H18O3 — CID 101143853

IUPACethyl 2-[(2S,5S)-5-methyloxan-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1CC[C@H](C)CO1
InChIInChI=1S/C11H18O3/c1-4-13-11(12)9(3)10-6-5-8(2)7-14-10/h8,10H,3-7H2,1-2H3/t8-,10-/m0/s1
InChIKeyFZVQCQMWNITUNN-WPRPVWTQSA-N
MW198.26 g/mol
LogP1.92
Rot. Bonds3

About ethyl 2-[(2S,5S)-5-methyloxan-2-yl]prop-2-enoate

ethyl 2-[(2S,5S)-5-methyloxan-2-yl]prop-2-enoate (PubChem CID 101143853) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 2-[(2S,5S)-5-methyloxan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2S,5S)-5-methyloxan-2-yl]prop-2-enoate
PubChem CID101143853
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 2-[(2S,5S)-5-methyloxan-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1CC[C@H](C)CO1
InChIInChI=1S/C11H18O3/c1-4-13-11(12)9(3)10-6-5-8(2)7-14-10/h8,10H,3-7H2,1-2H3/t8-,10-/m0/s1
InChIKeyFZVQCQMWNITUNN-WPRPVWTQSA-N
XLogP1.92
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 ≤ 51.92
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
Methyl 3-acetyloxy-5-methyl-2-methylidenehexanoate
CID 10727363
6-Butyl-2,2-dimethyl-5-methylideneoxan-4-one
CID 11183194
ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate
CID 11414035
Octanoic acid, 3-(acetyloxy)-2-methylene-, methyl ester
CID 11458828
Undecanoic acid, 3-(acetyloxy)-2-methylene-, methyl ester
CID 11737315
(2S,6S)-5-methylidene-2,6-bis(2-methylpropyl)-1,3-dioxan-4-one
CID 11790905
(2R,6R)-5-methylidene-2,6-bis(2-methylpropyl)-1,3-dioxan-4-one
CID 15328658
Methyl 3-acetyloxy-2-methylideneheptanoate
CID 15683410
ethyl 2-[(2R,5S,6S)-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate
CID 25053796

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,5S)-5-methyloxan-2-yl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2S,5S)-5-methyloxan-2-yl]prop-2-enoate (CID 101143853) is ethyl 2-[(2S,5S)-5-methyloxan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2S,5S)-5-methyloxan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2S,5S)-5-methyloxan-2-yl]prop-2-enoate is C=C(C(=O)OCC)[C@@H]1CC[C@H](C)CO1.
What is the InChIKey of ethyl 2-[(2S,5S)-5-methyloxan-2-yl]prop-2-enoate?
The InChIKey is FZVQCQMWNITUNN-WPRPVWTQSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-13-11(12)9(3)10-6-5-8(2)7-14-10/h8,10H,3-7H2,1-2H3/t8-,10-/m0/s1.
What are the key properties of ethyl 2-[(2S,5S)-5-methyloxan-2-yl]prop-2-enoate?
ethyl 2-[(2S,5S)-5-methyloxan-2-yl]prop-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,5S)-5-methyloxan-2-yl]prop-2-enoate is sourced from PubChem (CID 101143853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).