chloropalladium(1+);5-methanidylidene-4-methoxy-2,4-dimethyl-3-octylcyclopent-2-en-1-one

C17H27ClO2Pd — CID 10024221

IUPACchloropalladium(1+);5-methanidylidene-4-methoxy-2,4-dimethyl-3-octylcyclopent-2-en-1-one
SMILESCl[Pd+].[H]/[C-]=C1/C(=O)C(C)=C(CCCCCCCC)C1(C)OC
InChIInChI=1S/C17H27O2.ClH.Pd/c1-6-7-8-9-10-11-12-15-13(2)16(18)14(3)17(15,4)19-5;;/h3H,6-12H2,1-2,4-5H3;1H;/q-1;;+2/p-1
InChIKeyLPYWBFUJMRACBD-UHFFFAOYSA-M
MW405.27 g/mol
LogP5.09
Rot. Bonds8

About chloropalladium(1+);5-methanidylidene-4-methoxy-2,4-dimethyl-3-octylcyclopent-2-en-1-one

chloropalladium(1+);5-methanidylidene-4-methoxy-2,4-dimethyl-3-octylcyclopent-2-en-1-one (PubChem CID 10024221) has the molecular formula C17H27ClO2Pd and a molecular weight of 405.27 g/mol. Its IUPAC name is chloropalladium(1+);5-methanidylidene-4-methoxy-2,4-dimethyl-3-octylcyclopent-2-en-1-one.

Molecular Properties

Compound Namechloropalladium(1+);5-methanidylidene-4-methoxy-2,4-dimethyl-3-octylcyclopent-2-en-1-one
PubChem CID10024221
Molecular FormulaC17H27ClO2Pd
Molecular Weight405.27 g/mol
Exact Mass404.07
IUPAC Namechloropalladium(1+);5-methanidylidene-4-methoxy-2,4-dimethyl-3-octylcyclopent-2-en-1-one
SMILESCl[Pd+].[H]/[C-]=C1/C(=O)C(C)=C(CCCCCCCC)C1(C)OC
InChIInChI=1S/C17H27O2.ClH.Pd/c1-6-7-8-9-10-11-12-15-13(2)16(18)14(3)17(15,4)19-5;;/h3H,6-12H2,1-2,4-5H3;1H;/q-1;;+2/p-1
InChIKeyLPYWBFUJMRACBD-UHFFFAOYSA-M
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.27
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione
CID 14066044
2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione
CID 15632229
3-heptyl-4-methylpyrrole-2,5-dione
CID 19809262
(5E)-3-butyl-5-ethylidene-4-methoxy-4-methylcyclopent-2-en-1-one
CID 15967258
2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 150014238
2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione
CID 101202538
2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 131717988
methoxymethane;undecane
CID 174775722
2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione
CID 10036564
3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 118733915
hexakis(decane);manganese
CID 173234782

Frequently Asked Questions

What is the IUPAC name of chloropalladium(1+);5-methanidylidene-4-methoxy-2,4-dimethyl-3-octylcyclopent-2-en-1-one?
The IUPAC name of chloropalladium(1+);5-methanidylidene-4-methoxy-2,4-dimethyl-3-octylcyclopent-2-en-1-one (CID 10024221) is chloropalladium(1+);5-methanidylidene-4-methoxy-2,4-dimethyl-3-octylcyclopent-2-en-1-one.
What is the SMILES notation for chloropalladium(1+);5-methanidylidene-4-methoxy-2,4-dimethyl-3-octylcyclopent-2-en-1-one?
The canonical SMILES for chloropalladium(1+);5-methanidylidene-4-methoxy-2,4-dimethyl-3-octylcyclopent-2-en-1-one is Cl[Pd+].[H]/[C-]=C1/C(=O)C(C)=C(CCCCCCCC)C1(C)OC.
What is the InChIKey of chloropalladium(1+);5-methanidylidene-4-methoxy-2,4-dimethyl-3-octylcyclopent-2-en-1-one?
The InChIKey is LPYWBFUJMRACBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H27O2.ClH.Pd/c1-6-7-8-9-10-11-12-15-13(2)16(18)14(3)17(15,4)19-5;;/h3H,6-12H2,1-2,4-5H3;1H;/q-1;;+2/p-1.
What are the key properties of chloropalladium(1+);5-methanidylidene-4-methoxy-2,4-dimethyl-3-octylcyclopent-2-en-1-one?
chloropalladium(1+);5-methanidylidene-4-methoxy-2,4-dimethyl-3-octylcyclopent-2-en-1-one has a molecular weight of 405.27 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloropalladium(1+);5-methanidylidene-4-methoxy-2,4-dimethyl-3-octylcyclopent-2-en-1-one is sourced from PubChem (CID 10024221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).