methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octadecyl 2-methylprop-2-enoate

C31H56O6 — CID 170852462

IUPACmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H42O2.C5H8O2.C4H6O2/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(2)5(6)7-3;1-3(2)4(5)6/h2,4-20H2,1,3H3;1H2,2-3H3;1H2,2H3,(H,5,6)
InChIKeyCBJFSLSFSGWCBQ-UHFFFAOYSA-N
MW524.78 g/mol
LogP8.75
Rot. Bonds20

About methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octadecyl 2-methylprop-2-enoate

methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octadecyl 2-methylprop-2-enoate (PubChem CID 170852462) has the molecular formula C31H56O6 and a molecular weight of 524.78 g/mol. Its IUPAC name is methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octadecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octadecyl 2-methylprop-2-enoate
PubChem CID170852462
Molecular FormulaC31H56O6
Molecular Weight524.78 g/mol
Exact Mass524.41
IUPAC Namemethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H42O2.C5H8O2.C4H6O2/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(2)5(6)7-3;1-3(2)4(5)6/h2,4-20H2,1,3H3;1H2,2-3H3;1H2,2H3,(H,5,6)
InChIKeyCBJFSLSFSGWCBQ-UHFFFAOYSA-N
XLogP8.75
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 58.75
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octadecyl 2-methylprop-2-enoate?
The IUPAC name of methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octadecyl 2-methylprop-2-enoate (CID 170852462) is methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octadecyl 2-methylprop-2-enoate.
What is the SMILES notation for methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octadecyl 2-methylprop-2-enoate?
The canonical SMILES for methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octadecyl 2-methylprop-2-enoate is C=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octadecyl 2-methylprop-2-enoate?
The InChIKey is CBJFSLSFSGWCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2.C5H8O2.C4H6O2/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(2)5(6)7-3;1-3(2)4(5)6/h2,4-20H2,1,3H3;1H2,2-3H3;1H2,2H3,(H,5,6).
What are the key properties of methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octadecyl 2-methylprop-2-enoate?
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octadecyl 2-methylprop-2-enoate has a molecular weight of 524.78 g/mol, XLogP of 8.75, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octadecyl 2-methylprop-2-enoate is sourced from PubChem (CID 170852462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).