1-(3-ethyloxetan-3-yl)butan-2-yl 2-methylprop-2-enoate

C13H22O3 — CID 174700232

IUPAC1-(3-ethyloxetan-3-yl)butan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)CC1(CC)COC1
InChIInChI=1S/C13H22O3/c1-5-11(16-12(14)10(3)4)7-13(6-2)8-15-9-13/h11H,3,5-9H2,1-2,4H3
InChIKeyMERFETPARKRDLA-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds6

About 1-(3-ethyloxetan-3-yl)butan-2-yl 2-methylprop-2-enoate

1-(3-ethyloxetan-3-yl)butan-2-yl 2-methylprop-2-enoate (PubChem CID 174700232) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(3-ethyloxetan-3-yl)butan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(3-ethyloxetan-3-yl)butan-2-yl 2-methylprop-2-enoate
PubChem CID174700232
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-(3-ethyloxetan-3-yl)butan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)CC1(CC)COC1
InChIInChI=1S/C13H22O3/c1-5-11(16-12(14)10(3)4)7-13(6-2)8-15-9-13/h11H,3,5-9H2,1-2,4H3
InChIKeyMERFETPARKRDLA-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 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 ≤ 52.70
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

1-(3-ethyloxetan-3-yl)oxybutyl 2-methylprop-2-enoate
CID 155656471
1-phosphanylpropyl 2-methylprop-2-enoate
CID 155643080
[5-(5-ethyl-1,3-dioxan-5-yl)-3-(hydroxymethyl)-2,4,4-trimethylpentan-2-yl] 2-methylprop-2-enoate
CID 66827712
[4-[(3-ethyloxetan-3-yl)methoxy]phenyl] 2-methylprop-2-enoate
CID 58862986
1,3-diaminopentyl 2-methylprop-2-enoate
CID 174899731
1-(diethylamino)pentan-3-yl 2-methylprop-2-enoate
CID 150692893
3-ethyl-3-(2-methylprop-2-enyl)oxetane
CID 89146557
8-ethyldodecan-6-yl 2-methylprop-2-enoate
CID 18995565
3-(3-propyloxetan-3-yl)propyl 2-methylprop-2-enoate
CID 142694649
2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate
CID 158425765
butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 122641854
(3-ethyl-2-methyloxetan-3-yl) 2-methylprop-2-enoate;(3-ethyloxetan-3-yl)methyl 2-methylprop-2-enoate
CID 158356798

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyloxetan-3-yl)butan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-(3-ethyloxetan-3-yl)butan-2-yl 2-methylprop-2-enoate (CID 174700232) is 1-(3-ethyloxetan-3-yl)butan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(3-ethyloxetan-3-yl)butan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-(3-ethyloxetan-3-yl)butan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)CC1(CC)COC1.
What is the InChIKey of 1-(3-ethyloxetan-3-yl)butan-2-yl 2-methylprop-2-enoate?
The InChIKey is MERFETPARKRDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-11(16-12(14)10(3)4)7-13(6-2)8-15-9-13/h11H,3,5-9H2,1-2,4H3.
What are the key properties of 1-(3-ethyloxetan-3-yl)butan-2-yl 2-methylprop-2-enoate?
1-(3-ethyloxetan-3-yl)butan-2-yl 2-methylprop-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyloxetan-3-yl)butan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 174700232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).