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

C27H50O4 — CID 173433253

IUPAC2-methylprop-2-enoic acid;octadecyl 2-methylbut-2-enoate
SMILESC=C(C)C(=O)O.CC=C(C)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H44O2.C4H6O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24)22(3)5-2;1-3(2)4(5)6/h5H,4,6-21H2,1-3H3;1H2,2H3,(H,5,6)
InChIKeyBEXWRCOLZBPQQG-UHFFFAOYSA-N
MW438.69 g/mol
LogP8.40
Rot. Bonds19

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

2-methylprop-2-enoic acid;octadecyl 2-methylbut-2-enoate (PubChem CID 173433253) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;octadecyl 2-methylbut-2-enoate.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;octadecyl 2-methylbut-2-enoate
PubChem CID173433253
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name2-methylprop-2-enoic acid;octadecyl 2-methylbut-2-enoate
SMILESC=C(C)C(=O)O.CC=C(C)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H44O2.C4H6O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24)22(3)5-2;1-3(2)4(5)6/h5H,4,6-21H2,1-3H3;1H2,2H3,(H,5,6)
InChIKeyBEXWRCOLZBPQQG-UHFFFAOYSA-N
XLogP8.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

undecyl (E)-2-methylbut-2-enoate
CID 91701896
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
octadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate
CID 139632797
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
octadecyl 2-hydroxybut-2-enoate
CID 141498457
methane;nonyl 2-methylprop-2-enoate
CID 174847930
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid
CID 159623260

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;octadecyl 2-methylbut-2-enoate?
The IUPAC name of 2-methylprop-2-enoic acid;octadecyl 2-methylbut-2-enoate (CID 173433253) is 2-methylprop-2-enoic acid;octadecyl 2-methylbut-2-enoate.
What is the SMILES notation for 2-methylprop-2-enoic acid;octadecyl 2-methylbut-2-enoate?
The canonical SMILES for 2-methylprop-2-enoic acid;octadecyl 2-methylbut-2-enoate is C=C(C)C(=O)O.CC=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-methylprop-2-enoic acid;octadecyl 2-methylbut-2-enoate?
The InChIKey is BEXWRCOLZBPQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O2.C4H6O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24)22(3)5-2;1-3(2)4(5)6/h5H,4,6-21H2,1-3H3;1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;octadecyl 2-methylbut-2-enoate?
2-methylprop-2-enoic acid;octadecyl 2-methylbut-2-enoate has a molecular weight of 438.69 g/mol, XLogP of 8.40, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;octadecyl 2-methylbut-2-enoate is sourced from PubChem (CID 173433253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).