phosphanyl 2,2-dichlorooctanoate

C8H15Cl2O2P — CID 174834008

IUPACphosphanyl 2,2-dichlorooctanoate
SMILESCCCCCCC(Cl)(Cl)C(=O)OP
InChIInChI=1S/C8H15Cl2O2P/c1-2-3-4-5-6-8(9,10)7(11)12-13/h2-6,13H2,1H3
InChIKeySIWXYLXNAUCIDD-UHFFFAOYSA-N
MW245.09 g/mol
LogP3.46
Rot. Bonds6

About phosphanyl 2,2-dichlorooctanoate

phosphanyl 2,2-dichlorooctanoate (PubChem CID 174834008) has the molecular formula C8H15Cl2O2P and a molecular weight of 245.09 g/mol. Its IUPAC name is phosphanyl 2,2-dichlorooctanoate.

Molecular Properties

Compound Namephosphanyl 2,2-dichlorooctanoate
PubChem CID174834008
Molecular FormulaC8H15Cl2O2P
Molecular Weight245.09 g/mol
Exact Mass244.02
IUPAC Namephosphanyl 2,2-dichlorooctanoate
SMILESCCCCCCC(Cl)(Cl)C(=O)OP
InChIInChI=1S/C8H15Cl2O2P/c1-2-3-4-5-6-8(9,10)7(11)12-13/h2-6,13H2,1H3
InChIKeySIWXYLXNAUCIDD-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.09
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phosphanyl 2,2-dimethyl-8-(pentylamino)octanoate
CID 126724265
methyl 2-chloro-2-methyldodecanoate
CID 14293501
ethyl 2,2-dichlorohexanoate
CID 24975968
2,2-dichloro-1-dimethoxyphosphoryltetradecan-1-one
CID 134918983
2,2-dichloro-1-dimethoxyphosphorylhexadecan-1-one
CID 134918659
2-chloro-2-methylheptanoic acid
CID 154037694
2-chloro-2-decylpropanedioic acid
CID 4986950
2,2-dichlorohexanoyl chloride
CID 20509297
methyl 2,2,3,3,4,4-hexachlorooctadecanoate
CID 118195443
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
2,2-dichlorohexanoate
CID 7157015
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901

Frequently Asked Questions

What is the IUPAC name of phosphanyl 2,2-dichlorooctanoate?
The IUPAC name of phosphanyl 2,2-dichlorooctanoate (CID 174834008) is phosphanyl 2,2-dichlorooctanoate.
What is the SMILES notation for phosphanyl 2,2-dichlorooctanoate?
The canonical SMILES for phosphanyl 2,2-dichlorooctanoate is CCCCCCC(Cl)(Cl)C(=O)OP.
What is the InChIKey of phosphanyl 2,2-dichlorooctanoate?
The InChIKey is SIWXYLXNAUCIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15Cl2O2P/c1-2-3-4-5-6-8(9,10)7(11)12-13/h2-6,13H2,1H3.
What are the key properties of phosphanyl 2,2-dichlorooctanoate?
phosphanyl 2,2-dichlorooctanoate has a molecular weight of 245.09 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phosphanyl 2,2-dichlorooctanoate is sourced from PubChem (CID 174834008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).