dodecan-1-olate;2-methylprop-2-enoate;propan-2-olate;tetradecan-1-olate;titanium(4+)

C33H66O5Ti — CID 170845189

IUPACdodecan-1-olate;2-methylprop-2-enoate;propan-2-olate;tetradecan-1-olate;titanium(4+)
SMILESC=C(C)C(=O)[O-].CC(C)[O-].CCCCCCCCCCCCCC[O-].CCCCCCCCCCCC[O-].[Ti+4]
InChIInChI=1S/C14H29O.C12H25O.C4H6O2.C3H7O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-2-3-4-5-6-7-8-9-10-11-12-13;1-3(2)4(5)6;1-3(2)4;/h2-14H2,1H3;2-12H2,1H3;1H2,2H3,(H,5,6);3H,1-2H3;/q2*-1;;-1;+4/p-1
InChIKeyAZIDLZIKZFHXJR-UHFFFAOYSA-M
MW590.75 g/mol
LogP6.38
Rot. Bonds23

About dodecan-1-olate;2-methylprop-2-enoate;propan-2-olate;tetradecan-1-olate;titanium(4+)

dodecan-1-olate;2-methylprop-2-enoate;propan-2-olate;tetradecan-1-olate;titanium(4+) (PubChem CID 170845189) has the molecular formula C33H66O5Ti and a molecular weight of 590.75 g/mol. Its IUPAC name is dodecan-1-olate;2-methylprop-2-enoate;propan-2-olate;tetradecan-1-olate;titanium(4+).

Molecular Properties

Compound Namedodecan-1-olate;2-methylprop-2-enoate;propan-2-olate;tetradecan-1-olate;titanium(4+)
PubChem CID170845189
Molecular FormulaC33H66O5Ti
Molecular Weight590.75 g/mol
Exact Mass590.44
IUPAC Namedodecan-1-olate;2-methylprop-2-enoate;propan-2-olate;tetradecan-1-olate;titanium(4+)
SMILESC=C(C)C(=O)[O-].CC(C)[O-].CCCCCCCCCCCCCC[O-].CCCCCCCCCCCC[O-].[Ti+4]
InChIInChI=1S/C14H29O.C12H25O.C4H6O2.C3H7O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-2-3-4-5-6-7-8-9-10-11-12-13;1-3(2)4(5)6;1-3(2)4;/h2-14H2,1H3;2-12H2,1H3;1H2,2H3,(H,5,6);3H,1-2H3;/q2*-1;;-1;+4/p-1
InChIKeyAZIDLZIKZFHXJR-UHFFFAOYSA-M
XLogP6.38
TPSA109.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 56.38
H-Bond Donors ≤ 50
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dodecan-1-olate;2-methylprop-2-enoate;propan-2-olate;tetradecan-1-olate;titanium(4+)?
The IUPAC name of dodecan-1-olate;2-methylprop-2-enoate;propan-2-olate;tetradecan-1-olate;titanium(4+) (CID 170845189) is dodecan-1-olate;2-methylprop-2-enoate;propan-2-olate;tetradecan-1-olate;titanium(4+).
What is the SMILES notation for dodecan-1-olate;2-methylprop-2-enoate;propan-2-olate;tetradecan-1-olate;titanium(4+)?
The canonical SMILES for dodecan-1-olate;2-methylprop-2-enoate;propan-2-olate;tetradecan-1-olate;titanium(4+) is C=C(C)C(=O)[O-].CC(C)[O-].CCCCCCCCCCCCCC[O-].CCCCCCCCCCCC[O-].[Ti+4].
What is the InChIKey of dodecan-1-olate;2-methylprop-2-enoate;propan-2-olate;tetradecan-1-olate;titanium(4+)?
The InChIKey is AZIDLZIKZFHXJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H29O.C12H25O.C4H6O2.C3H7O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-2-3-4-5-6-7-8-9-10-11-12-13;1-3(2)4(5)6;1-3(2)4;/h2-14H2,1H3;2-12H2,1H3;1H2,2H3,(H,5,6);3H,1-2H3;/q2*-1;;-1;+4/p-1.
What are the key properties of dodecan-1-olate;2-methylprop-2-enoate;propan-2-olate;tetradecan-1-olate;titanium(4+)?
dodecan-1-olate;2-methylprop-2-enoate;propan-2-olate;tetradecan-1-olate;titanium(4+) has a molecular weight of 590.75 g/mol, XLogP of 6.38, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-1-olate;2-methylprop-2-enoate;propan-2-olate;tetradecan-1-olate;titanium(4+) is sourced from PubChem (CID 170845189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).