dodecyl 3-oxobutanoate;iridium(3+)

C16H30IrO3+3 — CID 159927112

IUPACdodecyl 3-oxobutanoate;iridium(3+)
SMILESCCCCCCCCCCCCOC(=O)CC(C)=O.[Ir+3]
InChIInChI=1S/C16H30O3.Ir/c1-3-4-5-6-7-8-9-10-11-12-13-19-16(18)14-15(2)17;/h3-14H2,1-2H3;/q;+3
InChIKeyNZDVRBGIHIDPFR-UHFFFAOYSA-N
MW462.63 g/mol
LogP4.43
Rot. Bonds13

About dodecyl 3-oxobutanoate;iridium(3+)

dodecyl 3-oxobutanoate;iridium(3+) (PubChem CID 159927112) has the molecular formula C16H30IrO3+3 and a molecular weight of 462.63 g/mol. Its IUPAC name is dodecyl 3-oxobutanoate;iridium(3+).

Molecular Properties

Compound Namedodecyl 3-oxobutanoate;iridium(3+)
PubChem CID159927112
Molecular FormulaC16H30IrO3+3
Molecular Weight462.63 g/mol
Exact Mass463.18
IUPAC Namedodecyl 3-oxobutanoate;iridium(3+)
SMILESCCCCCCCCCCCCOC(=O)CC(C)=O.[Ir+3]
InChIInChI=1S/C16H30O3.Ir/c1-3-4-5-6-7-8-9-10-11-12-13-19-16(18)14-15(2)17;/h3-14H2,1-2H3;/q;+3
InChIKeyNZDVRBGIHIDPFR-UHFFFAOYSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

tetradecyl 3-oxobutanoate
CID 3018053
CID 157257666
CID 157257666
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
[(Z)-octadec-9-enyl] 3-oxobutanoate
CID 87266849
dioctyl propanedioate;titanium
CID 174779164
butyl 3-oxobutanoate;ethyl 3-oxobutanoate
CID 146405980
octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol)
CID 172780925
alumane;octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol)
CID 173292862
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-oxobutanoate;iridium(3+)?
The IUPAC name of dodecyl 3-oxobutanoate;iridium(3+) (CID 159927112) is dodecyl 3-oxobutanoate;iridium(3+).
What is the SMILES notation for dodecyl 3-oxobutanoate;iridium(3+)?
The canonical SMILES for dodecyl 3-oxobutanoate;iridium(3+) is CCCCCCCCCCCCOC(=O)CC(C)=O.[Ir+3].
What is the InChIKey of dodecyl 3-oxobutanoate;iridium(3+)?
The InChIKey is NZDVRBGIHIDPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3.Ir/c1-3-4-5-6-7-8-9-10-11-12-13-19-16(18)14-15(2)17;/h3-14H2,1-2H3;/q;+3.
What are the key properties of dodecyl 3-oxobutanoate;iridium(3+)?
dodecyl 3-oxobutanoate;iridium(3+) has a molecular weight of 462.63 g/mol, XLogP of 4.43, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-oxobutanoate;iridium(3+) is sourced from PubChem (CID 159927112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).