dioctyl propanedioate;titanium

C19H36O4Ti — CID 174779164

IUPACdioctyl propanedioate;titanium
SMILESCCCCCCCCOC(=O)CC(=O)OCCCCCCCC.[Ti]
InChIInChI=1S/C19H36O4.Ti/c1-3-5-7-9-11-13-15-22-18(20)17-19(21)23-16-14-12-10-8-6-4-2;/h3-17H2,1-2H3;
InChIKeyHBNCJFHXXNWJCB-UHFFFAOYSA-N
MW376.36 g/mol
LogP5.18
Rot. Bonds16

About dioctyl propanedioate;titanium

dioctyl propanedioate;titanium (PubChem CID 174779164) has the molecular formula C19H36O4Ti and a molecular weight of 376.36 g/mol. Its IUPAC name is dioctyl propanedioate;titanium.

Molecular Properties

Compound Namedioctyl propanedioate;titanium
PubChem CID174779164
Molecular FormulaC19H36O4Ti
Molecular Weight376.36 g/mol
Exact Mass376.21
IUPAC Namedioctyl propanedioate;titanium
SMILESCCCCCCCCOC(=O)CC(=O)OCCCCCCCC.[Ti]
InChIInChI=1S/C19H36O4.Ti/c1-3-5-7-9-11-13-15-22-18(20)17-19(21)23-16-14-12-10-8-6-4-2;/h3-17H2,1-2H3;
InChIKeyHBNCJFHXXNWJCB-UHFFFAOYSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.36
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tetradecyl 3-oxobutanoate
CID 3018053
CID 157257666
CID 157257666
1-O-hexyl 3-O-(3-methylbutyl) propanedioate
CID 91703569
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
calcium;3-hexoxy-3-oxopropanoic acid;hydride
CID 174967959
calcium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174967752
nonyl 3-hydroxypropanoate
CID 139821975
lithium;sodium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174968836
octyl 4-methyl-3-oxopentanoate
CID 141473290

Frequently Asked Questions

What is the IUPAC name of dioctyl propanedioate;titanium?
The IUPAC name of dioctyl propanedioate;titanium (CID 174779164) is dioctyl propanedioate;titanium.
What is the SMILES notation for dioctyl propanedioate;titanium?
The canonical SMILES for dioctyl propanedioate;titanium is CCCCCCCCOC(=O)CC(=O)OCCCCCCCC.[Ti].
What is the InChIKey of dioctyl propanedioate;titanium?
The InChIKey is HBNCJFHXXNWJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4.Ti/c1-3-5-7-9-11-13-15-22-18(20)17-19(21)23-16-14-12-10-8-6-4-2;/h3-17H2,1-2H3;.
What are the key properties of dioctyl propanedioate;titanium?
dioctyl propanedioate;titanium has a molecular weight of 376.36 g/mol, XLogP of 5.18, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl propanedioate;titanium is sourced from PubChem (CID 174779164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).