methyl (E)-3-ethyl-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]pent-2-enoate

C13H22O3 — CID 169443625

IUPACmethyl (E)-3-ethyl-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]pent-2-enoate
SMILESCC/C(=C\C(=O)OC)CC[C@H]1O[C@@]1(C)CC
InChIInChI=1S/C13H22O3/c1-5-10(9-12(14)15-4)7-8-11-13(3,6-2)16-11/h9,11H,5-8H2,1-4H3/b10-9+/t11-,13+/m1/s1
InChIKeyCMTOIURTFSRJQY-FCSPZMLESA-N
MW226.32 g/mol
LogP2.84
Rot. Bonds6

About methyl (E)-3-ethyl-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]pent-2-enoate

methyl (E)-3-ethyl-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]pent-2-enoate (PubChem CID 169443625) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl (E)-3-ethyl-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-ethyl-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]pent-2-enoate
PubChem CID169443625
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl (E)-3-ethyl-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]pent-2-enoate
SMILESCC/C(=C\C(=O)OC)CC[C@H]1O[C@@]1(C)CC
InChIInChI=1S/C13H22O3/c1-5-10(9-12(14)15-4)7-8-11-13(3,6-2)16-11/h9,11H,5-8H2,1-4H3/b10-9+/t11-,13+/m1/s1
InChIKeyCMTOIURTFSRJQY-FCSPZMLESA-N
XLogP2.84
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl (2E,6E)-3,7-diethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]nona-2,6-dienoate
CID 6443024
methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
CID 163026829
2-ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pent-3-enyl]-2-methyloxirane
CID 54049605
6-[3-ethyl-5-(3-ethyl-3-methyloxiran-2-yl)pent-2-enoxy]-2,2-dimethyl-3H-1-benzofuran
CID 88821471
methyl 3-ethyl-5-phenylpent-2-enoate
CID 71347838
methyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate
CID 101004450
[(3R)-5-[(2S,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate
CID 92855270
[(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate
CID 92855269
5-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enoic acid
CID 165341660
methyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-2,3-dimethyloxiran-2-yl]-3-methylnona-2,6-dienoate
CID 101009709
2-ethyl-2-methyl-3-(3-methyl-5-phenoxypent-3-enyl)oxirane
CID 163620359
methyl (Z)-3-methylpent-2-enoate
CID 12524083

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-ethyl-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]pent-2-enoate?
The IUPAC name of methyl (E)-3-ethyl-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]pent-2-enoate (CID 169443625) is methyl (E)-3-ethyl-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]pent-2-enoate.
What is the SMILES notation for methyl (E)-3-ethyl-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]pent-2-enoate?
The canonical SMILES for methyl (E)-3-ethyl-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]pent-2-enoate is CC/C(=C\C(=O)OC)CC[C@H]1O[C@@]1(C)CC.
What is the InChIKey of methyl (E)-3-ethyl-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]pent-2-enoate?
The InChIKey is CMTOIURTFSRJQY-FCSPZMLESA-N. The full InChI is InChI=1S/C13H22O3/c1-5-10(9-12(14)15-4)7-8-11-13(3,6-2)16-11/h9,11H,5-8H2,1-4H3/b10-9+/t11-,13+/m1/s1.
What are the key properties of methyl (E)-3-ethyl-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]pent-2-enoate?
methyl (E)-3-ethyl-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]pent-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-ethyl-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]pent-2-enoate is sourced from PubChem (CID 169443625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).