2-methylprop-2-enoic acid;octadecanoic acid;oxotitanium

C22H42O5Ti — CID 88668587

IUPAC2-methylprop-2-enoic acid;octadecanoic acid;oxotitanium
SMILESC=C(C)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.O=[Ti]
InChIInChI=1S/C18H36O2.C4H6O2.O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(2)4(5)6;;/h2-17H2,1H3,(H,19,20);1H2,2H3,(H,5,6);;
InChIKeyWQNVQWDXDPDTLB-UHFFFAOYSA-N
MW434.44 g/mol
LogP6.86
Rot. Bonds17

About 2-methylprop-2-enoic acid;octadecanoic acid;oxotitanium

2-methylprop-2-enoic acid;octadecanoic acid;oxotitanium (PubChem CID 88668587) has the molecular formula C22H42O5Ti and a molecular weight of 434.44 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;octadecanoic acid;oxotitanium.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;octadecanoic acid;oxotitanium
PubChem CID88668587
Molecular FormulaC22H42O5Ti
Molecular Weight434.44 g/mol
Exact Mass434.25
IUPAC Name2-methylprop-2-enoic acid;octadecanoic acid;oxotitanium
SMILESC=C(C)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.O=[Ti]
InChIInChI=1S/C18H36O2.C4H6O2.O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(2)4(5)6;;/h2-17H2,1H3,(H,19,20);1H2,2H3,(H,5,6);;
InChIKeyWQNVQWDXDPDTLB-UHFFFAOYSA-N
XLogP6.86
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 56.86
H-Bond Donors ≤ 52
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

bis(2-methylprop-2-enoic acid);octadecanoic acid
CID 158142105
dodecanoic acid;2-methylprop-2-enoic acid;zirconium
CID 88603348
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
hexadecanoic acid;propan-2-one
CID 87722461
acetic acid;decanoic acid
CID 159015360
zinc;hexadecanoic acid;oxygen(2-)
CID 161292069
ethene;pentadecanoic acid
CID 158692309
ethene;bis(hexadecanoic acid)
CID 159407360

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;octadecanoic acid;oxotitanium?
The IUPAC name of 2-methylprop-2-enoic acid;octadecanoic acid;oxotitanium (CID 88668587) is 2-methylprop-2-enoic acid;octadecanoic acid;oxotitanium.
What is the SMILES notation for 2-methylprop-2-enoic acid;octadecanoic acid;oxotitanium?
The canonical SMILES for 2-methylprop-2-enoic acid;octadecanoic acid;oxotitanium is C=C(C)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.O=[Ti].
What is the InChIKey of 2-methylprop-2-enoic acid;octadecanoic acid;oxotitanium?
The InChIKey is WQNVQWDXDPDTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C4H6O2.O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(2)4(5)6;;/h2-17H2,1H3,(H,19,20);1H2,2H3,(H,5,6);;.
What are the key properties of 2-methylprop-2-enoic acid;octadecanoic acid;oxotitanium?
2-methylprop-2-enoic acid;octadecanoic acid;oxotitanium has a molecular weight of 434.44 g/mol, XLogP of 6.86, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;octadecanoic acid;oxotitanium is sourced from PubChem (CID 88668587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).