CID 101028316

C16H31ClO2Ti — CID 101028316

IUPAC—
SMILESCC(C)[O-].CC(C)[O-].[C]#CCCCCCCCC.[Cl-].[Ti+3]
InChIInChI=1S/C10H17.2C3H7O.ClH.Ti/c1-3-5-7-9-10-8-6-4-2;2*1-3(2)4;;/h3,5-10H2,1H3;2*3H,1-2H3;1H;/q;2*-1;;+3/p-1
InChIKeyBXPXOPMWBHMNML-UHFFFAOYSA-M
MW338.74 g/mol
LogP-0.16
Rot. Bonds6

About CID 101028316

CID 101028316 (PubChem CID 101028316) has the molecular formula C16H31ClO2Ti and a molecular weight of 338.74 g/mol.

Molecular Properties

Compound NameCID 101028316
PubChem CID101028316
Molecular FormulaC16H31ClO2Ti
Molecular Weight338.74 g/mol
Exact Mass338.15
IUPAC Name—
SMILESCC(C)[O-].CC(C)[O-].[C]#CCCCCCCCC.[Cl-].[Ti+3]
InChIInChI=1S/C10H17.2C3H7O.ClH.Ti/c1-3-5-7-9-10-8-6-4-2;2*1-3(2)4;;/h3,5-10H2,1H3;2*3H,1-2H3;1H;/q;2*-1;;+3/p-1
InChIKeyBXPXOPMWBHMNML-UHFFFAOYSA-M
XLogP-0.16
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.74
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

aluminum;hexane;tris(propan-2-olate)
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aluminum;hexan-1-olate;bis(propan-2-olate)
CID 102269267
octadecanenitrile
CID 12532
undecanenitrile
CID 16722
hexane;titanium(3+);trichloride
CID 163599635
undecane chloride
CID 19736895
henicos-8-yne
CID 22224321
1-propan-2-yloxyoct-1-yne
CID 174437797
ethane;heptane;2-methylpropane
CID 167499531
azanium;dodecane;chloride
CID 172693740
magnesium;undecane;dichloride
CID 175829094

Frequently Asked Questions

What is the IUPAC name of CID 101028316?
The IUPAC name of CID 101028316 (CID 101028316) is not available.
What is the SMILES notation for CID 101028316?
The canonical SMILES for CID 101028316 is CC(C)[O-].CC(C)[O-].[C]#CCCCCCCCC.[Cl-].[Ti+3].
What is the InChIKey of CID 101028316?
The InChIKey is BXPXOPMWBHMNML-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17.2C3H7O.ClH.Ti/c1-3-5-7-9-10-8-6-4-2;2*1-3(2)4;;/h3,5-10H2,1H3;2*3H,1-2H3;1H;/q;2*-1;;+3/p-1.
What are the key properties of CID 101028316?
CID 101028316 has a molecular weight of 338.74 g/mol, XLogP of -0.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101028316 is sourced from PubChem (CID 101028316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).