2,2-dichloro-1-dimethoxyphosphorylhexadecan-1-one

C18H35Cl2O4P — CID 134918659

IUPAC2,2-dichloro-1-dimethoxyphosphorylhexadecan-1-one
SMILESCCCCCCCCCCCCCCC(Cl)(Cl)C(=O)P(=O)(OC)OC
InChIInChI=1S/C18H35Cl2O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19,20)17(21)25(22,23-2)24-3/h4-16H2,1-3H3
InChIKeyGPYSZPOOKYGLKR-UHFFFAOYSA-N
MW417.35 g/mol
LogP7.26
Rot. Bonds17

About 2,2-dichloro-1-dimethoxyphosphorylhexadecan-1-one

2,2-dichloro-1-dimethoxyphosphorylhexadecan-1-one (PubChem CID 134918659) has the molecular formula C18H35Cl2O4P and a molecular weight of 417.35 g/mol. Its IUPAC name is 2,2-dichloro-1-dimethoxyphosphorylhexadecan-1-one.

Molecular Properties

Compound Name2,2-dichloro-1-dimethoxyphosphorylhexadecan-1-one
PubChem CID134918659
Molecular FormulaC18H35Cl2O4P
Molecular Weight417.35 g/mol
Exact Mass416.17
IUPAC Name2,2-dichloro-1-dimethoxyphosphorylhexadecan-1-one
SMILESCCCCCCCCCCCCCCC(Cl)(Cl)C(=O)P(=O)(OC)OC
InChIInChI=1S/C18H35Cl2O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19,20)17(21)25(22,23-2)24-3/h4-16H2,1-3H3
InChIKeyGPYSZPOOKYGLKR-UHFFFAOYSA-N
XLogP7.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.35
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,2-dichloro-1-dimethoxyphosphoryltetradecan-1-one
CID 134918983
phosphanyl 2,2-dichlorooctanoate
CID 174834008
methyl 2-chloro-2-methyldodecanoate
CID 14293501
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369
decyl(methoxy)phosphinic acid
CID 54568982
2-chloro-2-decylpropanedioic acid
CID 4986950
2-chloro-2-(2,2,2-trichloroethyl)heptanoic acid
CID 19068500
2,2-dichlorohexanoyl chloride
CID 20509297
bis(trichloromethyl) carbonate;hexane
CID 175323267
methyl 2,2,3,3,4,4-hexachlorooctadecanoate
CID 118195443
methyl 2-methyl-2-(propylamino)octanoate
CID 60796900
methyl 2-propan-2-yl-2-silyldecanoate
CID 174849374

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-dimethoxyphosphorylhexadecan-1-one?
The IUPAC name of 2,2-dichloro-1-dimethoxyphosphorylhexadecan-1-one (CID 134918659) is 2,2-dichloro-1-dimethoxyphosphorylhexadecan-1-one.
What is the SMILES notation for 2,2-dichloro-1-dimethoxyphosphorylhexadecan-1-one?
The canonical SMILES for 2,2-dichloro-1-dimethoxyphosphorylhexadecan-1-one is CCCCCCCCCCCCCCC(Cl)(Cl)C(=O)P(=O)(OC)OC.
What is the InChIKey of 2,2-dichloro-1-dimethoxyphosphorylhexadecan-1-one?
The InChIKey is GPYSZPOOKYGLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35Cl2O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19,20)17(21)25(22,23-2)24-3/h4-16H2,1-3H3.
What are the key properties of 2,2-dichloro-1-dimethoxyphosphorylhexadecan-1-one?
2,2-dichloro-1-dimethoxyphosphorylhexadecan-1-one has a molecular weight of 417.35 g/mol, XLogP of 7.26, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-dimethoxyphosphorylhexadecan-1-one is sourced from PubChem (CID 134918659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).