butane-1,2,3,4-tetrol;2,3,4,5,6-pentachlorophenol;propane-1,2-diol

C13H19Cl5O7 — CID 88634947

IUPACbutane-1,2,3,4-tetrol;2,3,4,5,6-pentachlorophenol;propane-1,2-diol
SMILESCC(O)CO.OCC(O)C(O)CO.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5O.C4H10O4.C3H8O2/c7-1-2(8)4(10)6(12)5(11)3(1)9;5-1-3(7)4(8)2-6;1-3(5)2-4/h12H;3-8H,1-2H2;3-5H,2H2,1H3
InChIKeyAVEXPVMAWBQKHE-UHFFFAOYSA-N
MW464.55 g/mol
LogP1.71
Rot. Bonds4

About butane-1,2,3,4-tetrol;2,3,4,5,6-pentachlorophenol;propane-1,2-diol

butane-1,2,3,4-tetrol;2,3,4,5,6-pentachlorophenol;propane-1,2-diol (PubChem CID 88634947) has the molecular formula C13H19Cl5O7 and a molecular weight of 464.55 g/mol. Its IUPAC name is butane-1,2,3,4-tetrol;2,3,4,5,6-pentachlorophenol;propane-1,2-diol.

Molecular Properties

Compound Namebutane-1,2,3,4-tetrol;2,3,4,5,6-pentachlorophenol;propane-1,2-diol
PubChem CID88634947
Molecular FormulaC13H19Cl5O7
Molecular Weight464.55 g/mol
Exact Mass461.96
IUPAC Namebutane-1,2,3,4-tetrol;2,3,4,5,6-pentachlorophenol;propane-1,2-diol
SMILESCC(O)CO.OCC(O)C(O)CO.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5O.C4H10O4.C3H8O2/c7-1-2(8)4(10)6(12)5(11)3(1)9;5-1-3(7)4(8)2-6;1-3(5)2-4/h12H;3-8H,1-2H2;3-5H,2H2,1H3
InChIKeyAVEXPVMAWBQKHE-UHFFFAOYSA-N
XLogP1.71
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 51.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane-1,2,3,4-tetrol;2,3,4,5,6-pentachlorophenol;propane-1,2-diol?
The IUPAC name of butane-1,2,3,4-tetrol;2,3,4,5,6-pentachlorophenol;propane-1,2-diol (CID 88634947) is butane-1,2,3,4-tetrol;2,3,4,5,6-pentachlorophenol;propane-1,2-diol.
What is the SMILES notation for butane-1,2,3,4-tetrol;2,3,4,5,6-pentachlorophenol;propane-1,2-diol?
The canonical SMILES for butane-1,2,3,4-tetrol;2,3,4,5,6-pentachlorophenol;propane-1,2-diol is CC(O)CO.OCC(O)C(O)CO.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of butane-1,2,3,4-tetrol;2,3,4,5,6-pentachlorophenol;propane-1,2-diol?
The InChIKey is AVEXPVMAWBQKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl5O.C4H10O4.C3H8O2/c7-1-2(8)4(10)6(12)5(11)3(1)9;5-1-3(7)4(8)2-6;1-3(5)2-4/h12H;3-8H,1-2H2;3-5H,2H2,1H3.
What are the key properties of butane-1,2,3,4-tetrol;2,3,4,5,6-pentachlorophenol;propane-1,2-diol?
butane-1,2,3,4-tetrol;2,3,4,5,6-pentachlorophenol;propane-1,2-diol has a molecular weight of 464.55 g/mol, XLogP of 1.71, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2,3,4-tetrol;2,3,4,5,6-pentachlorophenol;propane-1,2-diol is sourced from PubChem (CID 88634947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).