16-methylheptadecan-1-one;titanium(4+);trichloride

C18H35Cl3OTi — CID 161073162

IUPAC16-methylheptadecan-1-one;titanium(4+);trichloride
SMILESCC(C)CCCCCCCCCCCCCC[C-]=O.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C18H35O.3ClH.Ti/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19;;;;/h18H,3-16H2,1-2H3;3*1H;/q-1;;;;+4/p-3
InChIKeyQHGJWQCLEPBAEZ-UHFFFAOYSA-K
MW421.70 g/mol
LogP-2.78
Rot. Bonds15

About 16-methylheptadecan-1-one;titanium(4+);trichloride

16-methylheptadecan-1-one;titanium(4+);trichloride (PubChem CID 161073162) has the molecular formula C18H35Cl3OTi and a molecular weight of 421.70 g/mol. Its IUPAC name is 16-methylheptadecan-1-one;titanium(4+);trichloride.

Molecular Properties

Compound Name16-methylheptadecan-1-one;titanium(4+);trichloride
PubChem CID161073162
Molecular FormulaC18H35Cl3OTi
Molecular Weight421.70 g/mol
Exact Mass420.12
IUPAC Name16-methylheptadecan-1-one;titanium(4+);trichloride
SMILESCC(C)CCCCCCCCCCCCCC[C-]=O.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C18H35O.3ClH.Ti/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19;;;;/h18H,3-16H2,1-2H3;3*1H;/q-1;;;;+4/p-3
InChIKeyQHGJWQCLEPBAEZ-UHFFFAOYSA-K
XLogP-2.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.70
LogP ≤ 5-2.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

bis(16-methylheptadecanoic acid);bis(16-methylheptadecan-1-one);oxotitanium(2+)
CID 87440316
16-methylheptadecanoic acid;bis(16-methylheptadecan-1-one);oxotitanium(2+);propan-2-ol
CID 87061442
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,22-dimethyltricosane
CID 58100191
1-bromo-11-methyldodecane
CID 15569727
2-bromo-8-methylnonane
CID 83169222
1-bromo-20-methylhenicosane
CID 10982010
2,16-dimethylheptadecan-6-one
CID 158111781
tris(2,7-dimethyloctane);ethane;methane
CID 159869544
22-methyltricosylphosphanium bromide
CID 87821946
2,34-dimethylpentatriacontan-18-amine
CID 141007495
2-methyldecane
CID 23415

Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecan-1-one;titanium(4+);trichloride?
The IUPAC name of 16-methylheptadecan-1-one;titanium(4+);trichloride (CID 161073162) is 16-methylheptadecan-1-one;titanium(4+);trichloride.
What is the SMILES notation for 16-methylheptadecan-1-one;titanium(4+);trichloride?
The canonical SMILES for 16-methylheptadecan-1-one;titanium(4+);trichloride is CC(C)CCCCCCCCCCCCCC[C-]=O.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 16-methylheptadecan-1-one;titanium(4+);trichloride?
The InChIKey is QHGJWQCLEPBAEZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H35O.3ClH.Ti/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19;;;;/h18H,3-16H2,1-2H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 16-methylheptadecan-1-one;titanium(4+);trichloride?
16-methylheptadecan-1-one;titanium(4+);trichloride has a molecular weight of 421.70 g/mol, XLogP of -2.78, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecan-1-one;titanium(4+);trichloride is sourced from PubChem (CID 161073162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).