bis(octadecanoic acid);octadecan-1-one;oxotitanium(2+);propane

C57H114O6Ti — CID 87072788

IUPACbis(octadecanoic acid);octadecan-1-one;oxotitanium(2+);propane
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCC[C-]=O.C[CH-]C.O=[Ti+2]
InChIInChI=1S/2C18H36O2.C18H35O.C3H7.O.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-2;;/h2*2-17H2,1H3,(H,19,20);2-17H2,1H3;3H,1-2H3;;/q;;2*-1;;+2
InChIKeyKFQYYGSTWFLIDL-UHFFFAOYSA-N
MW943.40 g/mol
LogP20.13
Rot. Bonds48

About bis(octadecanoic acid);octadecan-1-one;oxotitanium(2+);propane

bis(octadecanoic acid);octadecan-1-one;oxotitanium(2+);propane (PubChem CID 87072788) has the molecular formula C57H114O6Ti and a molecular weight of 943.40 g/mol. Its IUPAC name is bis(octadecanoic acid);octadecan-1-one;oxotitanium(2+);propane.

Molecular Properties

Compound Namebis(octadecanoic acid);octadecan-1-one;oxotitanium(2+);propane
PubChem CID87072788
Molecular FormulaC57H114O6Ti
Molecular Weight943.40 g/mol
Exact Mass942.81
IUPAC Namebis(octadecanoic acid);octadecan-1-one;oxotitanium(2+);propane
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCC[C-]=O.C[CH-]C.O=[Ti+2]
InChIInChI=1S/2C18H36O2.C18H35O.C3H7.O.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-2;;/h2*2-17H2,1H3,(H,19,20);2-17H2,1H3;3H,1-2H3;;/q;;2*-1;;+2
InChIKeyKFQYYGSTWFLIDL-UHFFFAOYSA-N
XLogP20.13
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds48
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.40
LogP ≤ 520.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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decanoic acid;bis(dodecanoic acid)
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Frequently Asked Questions

What is the IUPAC name of bis(octadecanoic acid);octadecan-1-one;oxotitanium(2+);propane?
The IUPAC name of bis(octadecanoic acid);octadecan-1-one;oxotitanium(2+);propane (CID 87072788) is bis(octadecanoic acid);octadecan-1-one;oxotitanium(2+);propane.
What is the SMILES notation for bis(octadecanoic acid);octadecan-1-one;oxotitanium(2+);propane?
The canonical SMILES for bis(octadecanoic acid);octadecan-1-one;oxotitanium(2+);propane is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCC[C-]=O.C[CH-]C.O=[Ti+2].
What is the InChIKey of bis(octadecanoic acid);octadecan-1-one;oxotitanium(2+);propane?
The InChIKey is KFQYYGSTWFLIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H36O2.C18H35O.C3H7.O.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-2;;/h2*2-17H2,1H3,(H,19,20);2-17H2,1H3;3H,1-2H3;;/q;;2*-1;;+2.
What are the key properties of bis(octadecanoic acid);octadecan-1-one;oxotitanium(2+);propane?
bis(octadecanoic acid);octadecan-1-one;oxotitanium(2+);propane has a molecular weight of 943.40 g/mol, XLogP of 20.13, 48 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(octadecanoic acid);octadecan-1-one;oxotitanium(2+);propane is sourced from PubChem (CID 87072788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).