2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyloxirane;2,3,4,5,6-pentachlorophenol;triethyl phosphite

C20H34Cl5O9P — CID 86733441

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyloxirane;2,3,4,5,6-pentachlorophenol;triethyl phosphite
SMILESCC1CO1.CCOP(OCC)OCC.OCC(CO)(CO)CO.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5O.C6H15O3P.C5H12O4.C3H6O/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-4-7-10(8-5-2)9-6-3;6-1-5(2-7,3-8)4-9;1-3-2-4-3/h12H;4-6H2,1-3H3;6-9H,1-4H2;3H,2H2,1H3
InChIKeyIVLCSBCEEVVYCP-UHFFFAOYSA-N
MW626.72 g/mol
LogP5.33
Rot. Bonds10

About 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyloxirane;2,3,4,5,6-pentachlorophenol;triethyl phosphite

2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyloxirane;2,3,4,5,6-pentachlorophenol;triethyl phosphite (PubChem CID 86733441) has the molecular formula C20H34Cl5O9P and a molecular weight of 626.72 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyloxirane;2,3,4,5,6-pentachlorophenol;triethyl phosphite.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyloxirane;2,3,4,5,6-pentachlorophenol;triethyl phosphite
PubChem CID86733441
Molecular FormulaC20H34Cl5O9P
Molecular Weight626.72 g/mol
Exact Mass624.04
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyloxirane;2,3,4,5,6-pentachlorophenol;triethyl phosphite
SMILESCC1CO1.CCOP(OCC)OCC.OCC(CO)(CO)CO.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5O.C6H15O3P.C5H12O4.C3H6O/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-4-7-10(8-5-2)9-6-3;6-1-5(2-7,3-8)4-9;1-3-2-4-3/h12H;4-6H2,1-3H3;6-9H,1-4H2;3H,2H2,1H3
InChIKeyIVLCSBCEEVVYCP-UHFFFAOYSA-N
XLogP5.33
TPSA141.37 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.72
LogP ≤ 55.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyloxirane;2,3,4,5,6-pentachlorophenol;triethyl phosphite?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyloxirane;2,3,4,5,6-pentachlorophenol;triethyl phosphite (CID 86733441) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyloxirane;2,3,4,5,6-pentachlorophenol;triethyl phosphite.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyloxirane;2,3,4,5,6-pentachlorophenol;triethyl phosphite?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyloxirane;2,3,4,5,6-pentachlorophenol;triethyl phosphite is CC1CO1.CCOP(OCC)OCC.OCC(CO)(CO)CO.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyloxirane;2,3,4,5,6-pentachlorophenol;triethyl phosphite?
The InChIKey is IVLCSBCEEVVYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl5O.C6H15O3P.C5H12O4.C3H6O/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-4-7-10(8-5-2)9-6-3;6-1-5(2-7,3-8)4-9;1-3-2-4-3/h12H;4-6H2,1-3H3;6-9H,1-4H2;3H,2H2,1H3.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyloxirane;2,3,4,5,6-pentachlorophenol;triethyl phosphite?
2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyloxirane;2,3,4,5,6-pentachlorophenol;triethyl phosphite has a molecular weight of 626.72 g/mol, XLogP of 5.33, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyloxirane;2,3,4,5,6-pentachlorophenol;triethyl phosphite is sourced from PubChem (CID 86733441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).