5-chlorooct-4-en-4-yl dihydrogen phosphate

C8H16ClO4P — CID 54269085

IUPAC5-chlorooct-4-en-4-yl dihydrogen phosphate
SMILESCCCC(Cl)=C(CCC)OP(=O)(O)O
InChIInChI=1S/C8H16ClO4P/c1-3-5-7(9)8(6-4-2)13-14(10,11)12/h3-6H2,1-2H3,(H2,10,11,12)
InChIKeyRIWLGGAKEBHSLG-UHFFFAOYSA-N
MW242.64 g/mol
LogP3.15
Rot. Bonds6

About 5-chlorooct-4-en-4-yl dihydrogen phosphate

5-chlorooct-4-en-4-yl dihydrogen phosphate (PubChem CID 54269085) has the molecular formula C8H16ClO4P and a molecular weight of 242.64 g/mol. Its IUPAC name is 5-chlorooct-4-en-4-yl dihydrogen phosphate.

Molecular Properties

Compound Name5-chlorooct-4-en-4-yl dihydrogen phosphate
PubChem CID54269085
Molecular FormulaC8H16ClO4P
Molecular Weight242.64 g/mol
Exact Mass242.05
IUPAC Name5-chlorooct-4-en-4-yl dihydrogen phosphate
SMILESCCCC(Cl)=C(CCC)OP(=O)(O)O
InChIInChI=1S/C8H16ClO4P/c1-3-5-7(9)8(6-4-2)13-14(10,11)12/h3-6H2,1-2H3,(H2,10,11,12)
InChIKeyRIWLGGAKEBHSLG-UHFFFAOYSA-N
XLogP3.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.64
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chlorohex-3-en-3-yl dihydrogen phosphate
CID 54311841
phosphono butanoate
CID 266
phosphono butanoate;phosphoric acid
CID 175184207
3-chloropent-2-en-2-yl dihydrogen phosphate
CID 173408881
1,1-dichloropent-1-en-2-yloxy(prop-2-enyl)phosphinic acid
CID 88760210
(5-chloro-2-methylpent-2-en-3-yl) dihydrogen phosphate
CID 88726855
butanoyloxy(methyl)phosphinic acid
CID 174651436
di(butanoyloxy)phosphoryl butanoate
CID 23615252
magnesium;dipropylphosphinic acid;hydride
CID 175497166
trisodium;hydride;phosphono octadecanoate
CID 175375815
potassium;hydride;phosphono decanoate
CID 173362975
icos-2-en-3-yl dihydrogen phosphate
CID 141312477

Frequently Asked Questions

What is the IUPAC name of 5-chlorooct-4-en-4-yl dihydrogen phosphate?
The IUPAC name of 5-chlorooct-4-en-4-yl dihydrogen phosphate (CID 54269085) is 5-chlorooct-4-en-4-yl dihydrogen phosphate.
What is the SMILES notation for 5-chlorooct-4-en-4-yl dihydrogen phosphate?
The canonical SMILES for 5-chlorooct-4-en-4-yl dihydrogen phosphate is CCCC(Cl)=C(CCC)OP(=O)(O)O.
What is the InChIKey of 5-chlorooct-4-en-4-yl dihydrogen phosphate?
The InChIKey is RIWLGGAKEBHSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClO4P/c1-3-5-7(9)8(6-4-2)13-14(10,11)12/h3-6H2,1-2H3,(H2,10,11,12).
What are the key properties of 5-chlorooct-4-en-4-yl dihydrogen phosphate?
5-chlorooct-4-en-4-yl dihydrogen phosphate has a molecular weight of 242.64 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorooct-4-en-4-yl dihydrogen phosphate is sourced from PubChem (CID 54269085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).