acetic acid;cyclohexane;bis(2-methylpropane);palladium;phosphane

C16H36O2PPd-3 — CID 87899991

IUPACacetic acid;cyclohexane;bis(2-methylpropane);palladium;phosphane
SMILESCC(=O)O.C[C-](C)C.C[C-](C)C.P.[CH-]1CCCCC1.[Pd]
InChIInChI=1S/C6H11.2C4H9.C2H4O2.H3P.Pd/c1-2-4-6-5-3-1;2*1-4(2)3;1-2(3)4;;/h1H,2-6H2;2*1-3H3;1H3,(H,3,4);1H3;/q3*-1;;;
InChIKeyDTSYBNXOPOLJFO-UHFFFAOYSA-N
MW397.86 g/mol
LogP5.54
Rot. Bonds

About acetic acid;cyclohexane;bis(2-methylpropane);palladium;phosphane

acetic acid;cyclohexane;bis(2-methylpropane);palladium;phosphane (PubChem CID 87899991) has the molecular formula C16H36O2PPd-3 and a molecular weight of 397.86 g/mol. Its IUPAC name is acetic acid;cyclohexane;bis(2-methylpropane);palladium;phosphane.

Molecular Properties

Compound Nameacetic acid;cyclohexane;bis(2-methylpropane);palladium;phosphane
PubChem CID87899991
Molecular FormulaC16H36O2PPd-3
Molecular Weight397.86 g/mol
Exact Mass397.15
IUPAC Nameacetic acid;cyclohexane;bis(2-methylpropane);palladium;phosphane
SMILESCC(=O)O.C[C-](C)C.C[C-](C)C.P.[CH-]1CCCCC1.[Pd]
InChIInChI=1S/C6H11.2C4H9.C2H4O2.H3P.Pd/c1-2-4-6-5-3-1;2*1-4(2)3;1-2(3)4;;/h1H,2-6H2;2*1-3H3;1H3,(H,3,4);1H3;/q3*-1;;;
InChIKeyDTSYBNXOPOLJFO-UHFFFAOYSA-N
XLogP5.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.86
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

potassium;acetic acid;cyclohexane
CID 160747714
sodium;acetic acid;cyclohexane
CID 162313099
acetic acid;cyclobutane;phosphane
CID 174489906
tris(cyclohexane);palladium;phosphane
CID 174465923
sodium;cyclohexane;propanedioic acid
CID 174967678
cyclohexane;holmium
CID 176977160
acetic acid;palladium
CID 58759193
cyclohexane;ethanone;tungsten(2+)
CID 59636637
magnesium;cyclohexane;hydroxymethanone
CID 175668097
acetic acid;λ2-plumbane;palladium
CID 175498833
acetic acid
CID 158444727
carbonic acid;cyclohexane;bis(2-methylpropane)
CID 70485345

Frequently Asked Questions

What is the IUPAC name of acetic acid;cyclohexane;bis(2-methylpropane);palladium;phosphane?
The IUPAC name of acetic acid;cyclohexane;bis(2-methylpropane);palladium;phosphane (CID 87899991) is acetic acid;cyclohexane;bis(2-methylpropane);palladium;phosphane.
What is the SMILES notation for acetic acid;cyclohexane;bis(2-methylpropane);palladium;phosphane?
The canonical SMILES for acetic acid;cyclohexane;bis(2-methylpropane);palladium;phosphane is CC(=O)O.C[C-](C)C.C[C-](C)C.P.[CH-]1CCCCC1.[Pd].
What is the InChIKey of acetic acid;cyclohexane;bis(2-methylpropane);palladium;phosphane?
The InChIKey is DTSYBNXOPOLJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11.2C4H9.C2H4O2.H3P.Pd/c1-2-4-6-5-3-1;2*1-4(2)3;1-2(3)4;;/h1H,2-6H2;2*1-3H3;1H3,(H,3,4);1H3;/q3*-1;;;.
What are the key properties of acetic acid;cyclohexane;bis(2-methylpropane);palladium;phosphane?
acetic acid;cyclohexane;bis(2-methylpropane);palladium;phosphane has a molecular weight of 397.86 g/mol, XLogP of 5.54, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;cyclohexane;bis(2-methylpropane);palladium;phosphane is sourced from PubChem (CID 87899991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).