dodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate

C43H80O6 — CID 6451696

IUPACdodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCCCCCCCCCCC.C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H42O2.C16H30O2.C5H8O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-4(2)5(6)7-3/h2,4-20H2,1,3H3;2,4-14H2,1,3H3;1H2,2-3H3
InChIKeyABBVGMHBOZOWPC-UHFFFAOYSA-N
MW693.11 g/mol
LogP13.13
Rot. Bonds31

About dodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate

dodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate (PubChem CID 6451696) has the molecular formula C43H80O6 and a molecular weight of 693.11 g/mol. Its IUPAC name is dodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namedodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate
PubChem CID6451696
Molecular FormulaC43H80O6
Molecular Weight693.11 g/mol
Exact Mass692.60
IUPAC Namedodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCCCCCCCCCCC.C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H42O2.C16H30O2.C5H8O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-4(2)5(6)7-3/h2,4-20H2,1,3H3;2,4-14H2,1,3H3;1H2,2-3H3
InChIKeyABBVGMHBOZOWPC-UHFFFAOYSA-N
XLogP13.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.11
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate?
The IUPAC name of dodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate (CID 6451696) is dodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate.
What is the SMILES notation for dodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate?
The canonical SMILES for dodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)OCCCCCCCCCCCC.C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate?
The InChIKey is ABBVGMHBOZOWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2.C16H30O2.C5H8O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-4(2)5(6)7-3/h2,4-20H2,1,3H3;2,4-14H2,1,3H3;1H2,2-3H3.
What are the key properties of dodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate?
dodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate has a molecular weight of 693.11 g/mol, XLogP of 13.13, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate is sourced from PubChem (CID 6451696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).