2-ethylhexyl 2-methylprop-2-enoate;ethyl prop-2-enoate

C17H30O4 — CID 6454004

IUPAC2-ethylhexyl 2-methylprop-2-enoate;ethyl prop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)CCCC.C=CC(=O)OCC
InChIInChI=1S/C12H22O2.C5H8O2/c1-5-7-8-11(6-2)9-14-12(13)10(3)4;1-3-5(6)7-4-2/h11H,3,5-9H2,1-2,4H3;3H,1,4H2,2H3
InChIKeyQTJGYKLXDCWNNA-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.06
Rot. Bonds9

About 2-ethylhexyl 2-methylprop-2-enoate;ethyl prop-2-enoate

2-ethylhexyl 2-methylprop-2-enoate;ethyl prop-2-enoate (PubChem CID 6454004) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-ethylhexyl 2-methylprop-2-enoate;ethyl prop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl 2-methylprop-2-enoate;ethyl prop-2-enoate
PubChem CID6454004
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name2-ethylhexyl 2-methylprop-2-enoate;ethyl prop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)CCCC.C=CC(=O)OCC
InChIInChI=1S/C12H22O2.C5H8O2/c1-5-7-8-11(6-2)9-14-12(13)10(3)4;1-3-5(6)7-4-2/h11H,3,5-9H2,1-2,4H3;3H,1,4H2,2H3
InChIKeyQTJGYKLXDCWNNA-UHFFFAOYSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.06
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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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-methylprop-2-enoate;ethyl prop-2-enoate?
The IUPAC name of 2-ethylhexyl 2-methylprop-2-enoate;ethyl prop-2-enoate (CID 6454004) is 2-ethylhexyl 2-methylprop-2-enoate;ethyl prop-2-enoate.
What is the SMILES notation for 2-ethylhexyl 2-methylprop-2-enoate;ethyl prop-2-enoate?
The canonical SMILES for 2-ethylhexyl 2-methylprop-2-enoate;ethyl prop-2-enoate is C=C(C)C(=O)OCC(CC)CCCC.C=CC(=O)OCC.
What is the InChIKey of 2-ethylhexyl 2-methylprop-2-enoate;ethyl prop-2-enoate?
The InChIKey is QTJGYKLXDCWNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C5H8O2/c1-5-7-8-11(6-2)9-14-12(13)10(3)4;1-3-5(6)7-4-2/h11H,3,5-9H2,1-2,4H3;3H,1,4H2,2H3.
What are the key properties of 2-ethylhexyl 2-methylprop-2-enoate;ethyl prop-2-enoate?
2-ethylhexyl 2-methylprop-2-enoate;ethyl prop-2-enoate has a molecular weight of 298.42 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-methylprop-2-enoate;ethyl prop-2-enoate is sourced from PubChem (CID 6454004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).