dodecyl 2-methylprop-2-enoate;4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate

C26H46O7 — CID 88758994

IUPACdodecyl 2-methylprop-2-enoate;4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCCCCCCCCCCC.C=C(CCO)C(=O)O
InChIInChI=1S/C16H30O2.C5H8O3.C5H8O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-4(2-3-6)5(7)8;1-4(2)5(6)7-3/h2,4-14H2,1,3H3;6H,1-3H2,(H,7,8);1H2,2-3H3
InChIKeyNYXMQTQZXYMVDI-UHFFFAOYSA-N
MW470.65 g/mol
LogP5.77
Rot. Bonds16

About dodecyl 2-methylprop-2-enoate;4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate

dodecyl 2-methylprop-2-enoate;4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate (PubChem CID 88758994) has the molecular formula C26H46O7 and a molecular weight of 470.65 g/mol. Its IUPAC name is dodecyl 2-methylprop-2-enoate;4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namedodecyl 2-methylprop-2-enoate;4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate
PubChem CID88758994
Molecular FormulaC26H46O7
Molecular Weight470.65 g/mol
Exact Mass470.32
IUPAC Namedodecyl 2-methylprop-2-enoate;4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCCCCCCCCCCC.C=C(CCO)C(=O)O
InChIInChI=1S/C16H30O2.C5H8O3.C5H8O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-4(2-3-6)5(7)8;1-4(2)5(6)7-3/h2,4-14H2,1,3H3;6H,1-3H2,(H,7,8);1H2,2-3H3
InChIKeyNYXMQTQZXYMVDI-UHFFFAOYSA-N
XLogP5.77
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
butan-1-ol;heptyl 2-methylprop-2-enoate
CID 118690093
2-hydroxyethyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 22757411
dodecyl 4-hydroxy-2-methylidenebutanoate
CID 161475812
octatetracontyl 2-methylprop-2-enoate
CID 141233444
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
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
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
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
methane;nonyl 2-methylprop-2-enoate
CID 174847930
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
benzene;pentyl 2-methylprop-2-enoate
CID 174465726

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-methylprop-2-enoate;4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate?
The IUPAC name of dodecyl 2-methylprop-2-enoate;4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate (CID 88758994) is dodecyl 2-methylprop-2-enoate;4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate.
What is the SMILES notation for dodecyl 2-methylprop-2-enoate;4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate?
The canonical SMILES for dodecyl 2-methylprop-2-enoate;4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)OCCCCCCCCCCCC.C=C(CCO)C(=O)O.
What is the InChIKey of dodecyl 2-methylprop-2-enoate;4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate?
The InChIKey is NYXMQTQZXYMVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2.C5H8O3.C5H8O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-4(2-3-6)5(7)8;1-4(2)5(6)7-3/h2,4-14H2,1,3H3;6H,1-3H2,(H,7,8);1H2,2-3H3.
What are the key properties of dodecyl 2-methylprop-2-enoate;4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate?
dodecyl 2-methylprop-2-enoate;4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate has a molecular weight of 470.65 g/mol, XLogP of 5.77, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-methylprop-2-enoate;4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 88758994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).