2-ethylhexyl 2-(4-butyl-4-ethyl-2-oxooxolan-3-yl)prop-2-enoate

C21H36O4 — CID 22095726

IUPAC2-ethylhexyl 2-(4-butyl-4-ethyl-2-oxooxolan-3-yl)prop-2-enoate
SMILESC=C(C(=O)OCC(CC)CCCC)C1C(=O)OCC1(CC)CCCC
InChIInChI=1S/C21H36O4/c1-6-10-12-17(8-3)14-24-19(22)16(5)18-20(23)25-15-21(18,9-4)13-11-7-2/h17-18H,5-15H2,1-4H3
InChIKeyYECBVSDMIGUYQY-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.06
Rot. Bonds12

About 2-ethylhexyl 2-(4-butyl-4-ethyl-2-oxooxolan-3-yl)prop-2-enoate

2-ethylhexyl 2-(4-butyl-4-ethyl-2-oxooxolan-3-yl)prop-2-enoate (PubChem CID 22095726) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 2-ethylhexyl 2-(4-butyl-4-ethyl-2-oxooxolan-3-yl)prop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl 2-(4-butyl-4-ethyl-2-oxooxolan-3-yl)prop-2-enoate
PubChem CID22095726
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name2-ethylhexyl 2-(4-butyl-4-ethyl-2-oxooxolan-3-yl)prop-2-enoate
SMILESC=C(C(=O)OCC(CC)CCCC)C1C(=O)OCC1(CC)CCCC
InChIInChI=1S/C21H36O4/c1-6-10-12-17(8-3)14-24-19(22)16(5)18-20(23)25-15-21(18,9-4)13-11-7-2/h17-18H,5-15H2,1-4H3
InChIKeyYECBVSDMIGUYQY-UHFFFAOYSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-ethylhexyl 4,7-dibutyl-4,7-diethyl-1,10-dioxo-2,9-dioxadispiro[4.0.46.45]tetradecane-12-carboxylate
CID 59030152
2-ethylhexyl 6,7,8,9-tetrabromo-4-butyl-4-ethyl-1-oxo-2-oxaspiro[4.5]decane-10-carboxylate
CID 59687460
2-ethylhexyl 3-hydroxy-2-oxopropanoate
CID 123564601
2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid
CID 134325468
4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate
CID 139842373
[ethyl(dimethyl)silyl] 2-ethylhexyl carbonate
CID 155712729
2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate
CID 156788962
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-(4-butyl-4-ethyl-2-oxooxolan-3-yl)prop-2-enoate?
The IUPAC name of 2-ethylhexyl 2-(4-butyl-4-ethyl-2-oxooxolan-3-yl)prop-2-enoate (CID 22095726) is 2-ethylhexyl 2-(4-butyl-4-ethyl-2-oxooxolan-3-yl)prop-2-enoate.
What is the SMILES notation for 2-ethylhexyl 2-(4-butyl-4-ethyl-2-oxooxolan-3-yl)prop-2-enoate?
The canonical SMILES for 2-ethylhexyl 2-(4-butyl-4-ethyl-2-oxooxolan-3-yl)prop-2-enoate is C=C(C(=O)OCC(CC)CCCC)C1C(=O)OCC1(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 2-(4-butyl-4-ethyl-2-oxooxolan-3-yl)prop-2-enoate?
The InChIKey is YECBVSDMIGUYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-6-10-12-17(8-3)14-24-19(22)16(5)18-20(23)25-15-21(18,9-4)13-11-7-2/h17-18H,5-15H2,1-4H3.
What are the key properties of 2-ethylhexyl 2-(4-butyl-4-ethyl-2-oxooxolan-3-yl)prop-2-enoate?
2-ethylhexyl 2-(4-butyl-4-ethyl-2-oxooxolan-3-yl)prop-2-enoate has a molecular weight of 352.52 g/mol, XLogP of 5.06, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-(4-butyl-4-ethyl-2-oxooxolan-3-yl)prop-2-enoate is sourced from PubChem (CID 22095726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).