octadecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

C29H52O5 — CID 18439183

IUPACoctadecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H42O2.C7H10O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-5(2)7(8)10-4-6-3-9-6/h2,4-20H2,1,3H3;6H,1,3-4H2,2H3
InChIKeyOGOPQKWQGIJETC-UHFFFAOYSA-N
MW480.73 g/mol
LogP7.87
Rot. Bonds21

About octadecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

octadecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 18439183) has the molecular formula C29H52O5 and a molecular weight of 480.73 g/mol. Its IUPAC name is octadecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameoctadecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID18439183
Molecular FormulaC29H52O5
Molecular Weight480.73 g/mol
Exact Mass480.38
IUPAC Nameoctadecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H42O2.C7H10O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-5(2)7(8)10-4-6-3-9-6/h2,4-20H2,1,3H3;6H,1,3-4H2,2H3
InChIKeyOGOPQKWQGIJETC-UHFFFAOYSA-N
XLogP7.87
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.73
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of octadecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of octadecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 18439183) is octadecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for octadecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for octadecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is OGOPQKWQGIJETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2.C7H10O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-5(2)7(8)10-4-6-3-9-6/h2,4-20H2,1,3H3;6H,1,3-4H2,2H3.
What are the key properties of octadecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
octadecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 480.73 g/mol, XLogP of 7.87, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 18439183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).