1,1-dichlorododec-1-en-2-yl methyl phosphate

C13H24Cl2O4P- — CID 57376028

IUPAC1,1-dichlorododec-1-en-2-yl methyl phosphate
SMILESCCCCCCCCCCC(OP(=O)([O-])OC)=C(Cl)Cl
InChIInChI=1S/C13H25Cl2O4P/c1-3-4-5-6-7-8-9-10-11-12(13(14)15)19-20(16,17)18-2/h3-11H2,1-2H3,(H,16,17)/p-1
InChIKeyDSSPSGALTAFELM-UHFFFAOYSA-M
MW346.21 g/mol
LogP5.30
Rot. Bonds12

About 1,1-dichlorododec-1-en-2-yl methyl phosphate

1,1-dichlorododec-1-en-2-yl methyl phosphate (PubChem CID 57376028) has the molecular formula C13H24Cl2O4P- and a molecular weight of 346.21 g/mol. Its IUPAC name is 1,1-dichlorododec-1-en-2-yl methyl phosphate.

Molecular Properties

Compound Name1,1-dichlorododec-1-en-2-yl methyl phosphate
PubChem CID57376028
Molecular FormulaC13H24Cl2O4P-
Molecular Weight346.21 g/mol
Exact Mass345.08
IUPAC Name1,1-dichlorododec-1-en-2-yl methyl phosphate
SMILESCCCCCCCCCCC(OP(=O)([O-])OC)=C(Cl)Cl
InChIInChI=1S/C13H25Cl2O4P/c1-3-4-5-6-7-8-9-10-11-12(13(14)15)19-20(16,17)18-2/h3-11H2,1-2H3,(H,16,17)/p-1
InChIKeyDSSPSGALTAFELM-UHFFFAOYSA-M
XLogP5.30
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.21
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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heptyl methyl phosphate
CID 22497569
heptyl methyl phosphate;1-methoxybutane
CID 160703471
dimethyl phosphate;tributyl(dodecyl)phosphanium
CID 160807591
sodium [methoxy(oxido)phosphinothioyl] dodecanoate
CID 175136514
[hydroxy(methoxy)phosphoryl] octadecanoate
CID 172713209
dimethyl phosphate;triethyl(octyl)phosphanium
CID 87571418
beryllium bis(dihexadecyl phosphate)
CID 102241208
1-methoxydecan-2-one
CID 10352423
dimethylphosphorylmethane;nonanoyl chloride
CID 91004797
nonanoic acid;phosphoryl trichloride
CID 121455276
tetraaluminum;tris(nonanoate);triphosphate
CID 173332863

Frequently Asked Questions

What is the IUPAC name of 1,1-dichlorododec-1-en-2-yl methyl phosphate?
The IUPAC name of 1,1-dichlorododec-1-en-2-yl methyl phosphate (CID 57376028) is 1,1-dichlorododec-1-en-2-yl methyl phosphate.
What is the SMILES notation for 1,1-dichlorododec-1-en-2-yl methyl phosphate?
The canonical SMILES for 1,1-dichlorododec-1-en-2-yl methyl phosphate is CCCCCCCCCCC(OP(=O)([O-])OC)=C(Cl)Cl.
What is the InChIKey of 1,1-dichlorododec-1-en-2-yl methyl phosphate?
The InChIKey is DSSPSGALTAFELM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H25Cl2O4P/c1-3-4-5-6-7-8-9-10-11-12(13(14)15)19-20(16,17)18-2/h3-11H2,1-2H3,(H,16,17)/p-1.
What are the key properties of 1,1-dichlorododec-1-en-2-yl methyl phosphate?
1,1-dichlorododec-1-en-2-yl methyl phosphate has a molecular weight of 346.21 g/mol, XLogP of 5.30, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichlorododec-1-en-2-yl methyl phosphate is sourced from PubChem (CID 57376028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).