dodecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

C23H40O5 — CID 21498518

IUPACdodecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=C(C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C16H30O2.C7H10O3/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-5(2)7(8)10-4-6-3-9-6/h2,4-14H2,1,3H3;6H,1,3-4H2,2H3
InChIKeyXQCMFGSGJTWIRL-UHFFFAOYSA-N
MW396.57 g/mol
LogP5.53
Rot. Bonds15

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

dodecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 21498518) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is dodecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namedodecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID21498518
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Namedodecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=C(C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C16H30O2.C7H10O3/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-5(2)7(8)10-4-6-3-9-6/h2,4-14H2,1,3H3;6H,1,3-4H2,2H3
InChIKeyXQCMFGSGJTWIRL-UHFFFAOYSA-N
XLogP5.53
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.53
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 dodecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of dodecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 21498518) is dodecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for dodecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for dodecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.C=C(C)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is XQCMFGSGJTWIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2.C7H10O3/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-5(2)7(8)10-4-6-3-9-6/h2,4-14H2,1,3H3;6H,1,3-4H2,2H3.
What are the key properties of dodecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
dodecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 396.57 g/mol, XLogP of 5.53, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 21498518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).