16-methylheptadecanoic acid;bis(16-methylheptadecan-1-one);oxotitanium(2+);propan-2-ol

C57H114O6Ti — CID 87061442

IUPAC16-methylheptadecanoic acid;bis(16-methylheptadecan-1-one);oxotitanium(2+);propan-2-ol
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCC[C-]=O.CC(C)CCCCCCCCCCCCCC[C-]=O.CC(C)O.O=[Ti+2]
InChIInChI=1S/C18H36O2.2C18H35O.C3H8O.O.Ti/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;2*1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19;1-3(2)4;;/h17H,3-16H2,1-2H3,(H,19,20);2*18H,3-16H2,1-2H3;3-4H,1-2H3;;/q;2*-1;;;+2
InChIKeyINQYRDLEFNCBPU-UHFFFAOYSA-N
MW943.40 g/mol
LogP18.88
Rot. Bonds45

About 16-methylheptadecanoic acid;bis(16-methylheptadecan-1-one);oxotitanium(2+);propan-2-ol

16-methylheptadecanoic acid;bis(16-methylheptadecan-1-one);oxotitanium(2+);propan-2-ol (PubChem CID 87061442) has the molecular formula C57H114O6Ti and a molecular weight of 943.40 g/mol. Its IUPAC name is 16-methylheptadecanoic acid;bis(16-methylheptadecan-1-one);oxotitanium(2+);propan-2-ol.

Molecular Properties

Compound Name16-methylheptadecanoic acid;bis(16-methylheptadecan-1-one);oxotitanium(2+);propan-2-ol
PubChem CID87061442
Molecular FormulaC57H114O6Ti
Molecular Weight943.40 g/mol
Exact Mass942.81
IUPAC Name16-methylheptadecanoic acid;bis(16-methylheptadecan-1-one);oxotitanium(2+);propan-2-ol
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCC[C-]=O.CC(C)CCCCCCCCCCCCCC[C-]=O.CC(C)O.O=[Ti+2]
InChIInChI=1S/C18H36O2.2C18H35O.C3H8O.O.Ti/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;2*1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19;1-3(2)4;;/h17H,3-16H2,1-2H3,(H,19,20);2*18H,3-16H2,1-2H3;3-4H,1-2H3;;/q;2*-1;;;+2
InChIKeyINQYRDLEFNCBPU-UHFFFAOYSA-N
XLogP18.88
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds45
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.40
LogP ≤ 518.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 16-methylheptadecanoic acid;bis(16-methylheptadecan-1-one);oxotitanium(2+);propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(16-methylheptadecanoic acid);bis(16-methylheptadecan-1-one);oxotitanium(2+)
CID 87440316
16-methylheptadecanoic acid
CID 87200881
methoxymethane;16-methylheptadecanoic acid
CID 175921970
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
λ2-plumbane;6-methylheptanoic acid
CID 175289081
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
6-methylheptanoic acid;vanadium
CID 174623955
12,17-dimethyloctadecanoic acid
CID 123475021
bis(octadecanoic acid);octadecan-1-one;oxotitanium(2+);propane
CID 87072788

Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecanoic acid;bis(16-methylheptadecan-1-one);oxotitanium(2+);propan-2-ol?
The IUPAC name of 16-methylheptadecanoic acid;bis(16-methylheptadecan-1-one);oxotitanium(2+);propan-2-ol (CID 87061442) is 16-methylheptadecanoic acid;bis(16-methylheptadecan-1-one);oxotitanium(2+);propan-2-ol.
What is the SMILES notation for 16-methylheptadecanoic acid;bis(16-methylheptadecan-1-one);oxotitanium(2+);propan-2-ol?
The canonical SMILES for 16-methylheptadecanoic acid;bis(16-methylheptadecan-1-one);oxotitanium(2+);propan-2-ol is CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCC[C-]=O.CC(C)CCCCCCCCCCCCCC[C-]=O.CC(C)O.O=[Ti+2].
What is the InChIKey of 16-methylheptadecanoic acid;bis(16-methylheptadecan-1-one);oxotitanium(2+);propan-2-ol?
The InChIKey is INQYRDLEFNCBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.2C18H35O.C3H8O.O.Ti/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;2*1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19;1-3(2)4;;/h17H,3-16H2,1-2H3,(H,19,20);2*18H,3-16H2,1-2H3;3-4H,1-2H3;;/q;2*-1;;;+2.
What are the key properties of 16-methylheptadecanoic acid;bis(16-methylheptadecan-1-one);oxotitanium(2+);propan-2-ol?
16-methylheptadecanoic acid;bis(16-methylheptadecan-1-one);oxotitanium(2+);propan-2-ol has a molecular weight of 943.40 g/mol, XLogP of 18.88, 45 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecanoic acid;bis(16-methylheptadecan-1-one);oxotitanium(2+);propan-2-ol is sourced from PubChem (CID 87061442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).