bis(2-methylprop-2-enoic acid);octadecanoic acid

C26H48O6 — CID 158142105

IUPACbis(2-methylprop-2-enoic acid);octadecanoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.2C4H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3(2)4(5)6/h2-17H2,1H3,(H,19,20);2*1H2,2H3,(H,5,6)
InChIKeyFUBKKBAZNRFPBP-UHFFFAOYSA-N
MW456.66 g/mol
LogP7.63
Rot. Bonds18

About bis(2-methylprop-2-enoic acid);octadecanoic acid

bis(2-methylprop-2-enoic acid);octadecanoic acid (PubChem CID 158142105) has the molecular formula C26H48O6 and a molecular weight of 456.66 g/mol. Its IUPAC name is bis(2-methylprop-2-enoic acid);octadecanoic acid.

Molecular Properties

Compound Namebis(2-methylprop-2-enoic acid);octadecanoic acid
PubChem CID158142105
Molecular FormulaC26H48O6
Molecular Weight456.66 g/mol
Exact Mass456.35
IUPAC Namebis(2-methylprop-2-enoic acid);octadecanoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.2C4H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3(2)4(5)6/h2-17H2,1H3,(H,19,20);2*1H2,2H3,(H,5,6)
InChIKeyFUBKKBAZNRFPBP-UHFFFAOYSA-N
XLogP7.63
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.66
LogP ≤ 57.63
H-Bond Donors ≤ 53
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

dodecanoic acid;2-methylprop-2-enoic acid;zirconium
CID 88603348
2-methylprop-2-enoic acid;octadecanoic acid;oxotitanium
CID 88668587
hexanoic acid;2-methylprop-2-enoic acid;zinc
CID 174858800
dodecanoic acid;bis(2-methylprop-1-ene)
CID 160518474
2-methylprop-2-enoic acid;octacosane
CID 158715869
decanoic acid;propan-2-one
CID 158596023
ethene;bis(octadecanoic acid)
CID 158437449
ethene;pentadecanoic acid
CID 158692309
hexadecanoic acid;propan-2-one
CID 87722461
acetic acid;decanoic acid
CID 159015360
ethene;bis(hexadecanoic acid)
CID 159407360
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of bis(2-methylprop-2-enoic acid);octadecanoic acid?
The IUPAC name of bis(2-methylprop-2-enoic acid);octadecanoic acid (CID 158142105) is bis(2-methylprop-2-enoic acid);octadecanoic acid.
What is the SMILES notation for bis(2-methylprop-2-enoic acid);octadecanoic acid?
The canonical SMILES for bis(2-methylprop-2-enoic acid);octadecanoic acid is C=C(C)C(=O)O.C=C(C)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of bis(2-methylprop-2-enoic acid);octadecanoic acid?
The InChIKey is FUBKKBAZNRFPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.2C4H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3(2)4(5)6/h2-17H2,1H3,(H,19,20);2*1H2,2H3,(H,5,6).
What are the key properties of bis(2-methylprop-2-enoic acid);octadecanoic acid?
bis(2-methylprop-2-enoic acid);octadecanoic acid has a molecular weight of 456.66 g/mol, XLogP of 7.63, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylprop-2-enoic acid);octadecanoic acid is sourced from PubChem (CID 158142105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).