[(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate

C20H38Cl4O8P2 — CID 98527111

IUPAC[(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate
SMILESCC[C@@H](Cl)COP(=O)(OC[C@H](Cl)CC)O/C(C)=C(\C)OP(=O)(OC[C@H](Cl)CC)OC[C@@H](Cl)CC
InChIInChI=1S/C20H38Cl4O8P2/c1-7-17(21)11-27-33(25,28-12-18(22)8-2)31-15(5)16(6)32-34(26,29-13-19(23)9-3)30-14-20(24)10-4/h17-20H,7-14H2,1-6H3/b16-15+/t17-,18-,19-,20+,34?/m1/s1
InChIKeyLIYOQJAPSXULFY-NBCONFIWSA-N
MW610.28 g/mol
LogP8.62
Rot. Bonds20

About [(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate

[(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate (PubChem CID 98527111) has the molecular formula C20H38Cl4O8P2 and a molecular weight of 610.28 g/mol. Its IUPAC name is [(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate.

Molecular Properties

Compound Name[(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate
PubChem CID98527111
Molecular FormulaC20H38Cl4O8P2
Molecular Weight610.28 g/mol
Exact Mass608.08
IUPAC Name[(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate
SMILESCC[C@@H](Cl)COP(=O)(OC[C@H](Cl)CC)O/C(C)=C(\C)OP(=O)(OC[C@H](Cl)CC)OC[C@@H](Cl)CC
InChIInChI=1S/C20H38Cl4O8P2/c1-7-17(21)11-27-33(25,28-12-18(22)8-2)31-15(5)16(6)32-34(26,29-13-19(23)9-3)30-14-20(24)10-4/h17-20H,7-14H2,1-6H3/b16-15+/t17-,18-,19-,20+,34?/m1/s1
InChIKeyLIYOQJAPSXULFY-NBCONFIWSA-N
XLogP8.62
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.28
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] bis[(2R)-2-chlorobutyl] phosphate
CID 98527117
(2S)-1-[[1-bis[(2R)-2-chlorobutoxy]phosphoryl-2-methylpropyl]-[(2R)-2-chlorobutoxy]phosphoryl]oxy-2-chlorobutane
CID 98527087
tris[(2R)-2-chloropropyl] phosphate
CID 91865019
(2R)-1-[[(1R)-1-bis[(2R)-2-chlorobutoxy]phosphorylethoxy]-[(2R)-2-chlorobutyl]phosphoryl]oxy-2-chlorobutane
CID 98527028
bis(2-chloropropyl) propyl phosphate
CID 142724190
1-chloroprop-1-en-2-yl diethyl phosphate
CID 23272667
bis(3-chloro-2-hydroxypropyl) methyl phosphate
CID 167583670
[2,2-dichloro-1-(1-chloroethoxy)ethenyl] diethyl phosphate
CID 54308055
chloromethyl 3-chloropentanoate
CID 525204
bis(2-bromopropyl) 2-chloropropyl phosphate
CID 71364134
bis(2-methylpropyl) 1,2,2,2-tetrachloroethyl phosphate
CID 3030000
[2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dihydrogen phosphate;hydrochloride
CID 172825770

Frequently Asked Questions

What is the IUPAC name of [(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate?
The IUPAC name of [(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate (CID 98527111) is [(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate.
What is the SMILES notation for [(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate?
The canonical SMILES for [(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate is CC[C@@H](Cl)COP(=O)(OC[C@H](Cl)CC)O/C(C)=C(\C)OP(=O)(OC[C@H](Cl)CC)OC[C@@H](Cl)CC.
What is the InChIKey of [(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate?
The InChIKey is LIYOQJAPSXULFY-NBCONFIWSA-N. The full InChI is InChI=1S/C20H38Cl4O8P2/c1-7-17(21)11-27-33(25,28-12-18(22)8-2)31-15(5)16(6)32-34(26,29-13-19(23)9-3)30-14-20(24)10-4/h17-20H,7-14H2,1-6H3/b16-15+/t17-,18-,19-,20+,34?/m1/s1.
What are the key properties of [(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate?
[(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate has a molecular weight of 610.28 g/mol, XLogP of 8.62, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate is sourced from PubChem (CID 98527111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).