3-(3-ethyloxiran-2-yl)propyl 2-methylprop-2-enoate

C11H18O3 — CID 19101506

IUPAC3-(3-ethyloxiran-2-yl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC1OC1CC
InChIInChI=1S/C11H18O3/c1-4-9-10(14-9)6-5-7-13-11(12)8(2)3/h9-10H,2,4-7H2,1,3H3
InChIKeyVNNUVNJLRFIMFA-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds6

About 3-(3-ethyloxiran-2-yl)propyl 2-methylprop-2-enoate

3-(3-ethyloxiran-2-yl)propyl 2-methylprop-2-enoate (PubChem CID 19101506) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-(3-ethyloxiran-2-yl)propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(3-ethyloxiran-2-yl)propyl 2-methylprop-2-enoate
PubChem CID19101506
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3-(3-ethyloxiran-2-yl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC1OC1CC
InChIInChI=1S/C11H18O3/c1-4-9-10(14-9)6-5-7-13-11(12)8(2)3/h9-10H,2,4-7H2,1,3H3
InChIKeyVNNUVNJLRFIMFA-UHFFFAOYSA-N
XLogP2.06
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
3-(4-propylcyclohexyl)propyl 2-methylprop-2-enoate
CID 59289014
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
10-(3-methylbuta-1,3-dien-2-yloxy)decyl 2-methylprop-2-enoate
CID 176866150
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyloxiran-2-yl)propyl 2-methylprop-2-enoate?
The IUPAC name of 3-(3-ethyloxiran-2-yl)propyl 2-methylprop-2-enoate (CID 19101506) is 3-(3-ethyloxiran-2-yl)propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-(3-ethyloxiran-2-yl)propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-(3-ethyloxiran-2-yl)propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC1OC1CC.
What is the InChIKey of 3-(3-ethyloxiran-2-yl)propyl 2-methylprop-2-enoate?
The InChIKey is VNNUVNJLRFIMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-9-10(14-9)6-5-7-13-11(12)8(2)3/h9-10H,2,4-7H2,1,3H3.
What are the key properties of 3-(3-ethyloxiran-2-yl)propyl 2-methylprop-2-enoate?
3-(3-ethyloxiran-2-yl)propyl 2-methylprop-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyloxiran-2-yl)propyl 2-methylprop-2-enoate is sourced from PubChem (CID 19101506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).