2,6-dichloro-4-(1-chloroethyl)heptane;dihydroxy(oxo)phosphanium

C9H19Cl3O3P+ — CID 88657195

IUPAC2,6-dichloro-4-(1-chloroethyl)heptane;dihydroxy(oxo)phosphanium
SMILESCC(Cl)CC(CC(C)Cl)C(C)Cl.O=[P+](O)O
InChIInChI=1S/C9H17Cl3.HO3P/c1-6(10)4-9(8(3)12)5-7(2)11;1-4(2)3/h6-9H,4-5H2,1-3H3;(H-,1,2,3)/p+1
InChIKeyFDJOTZMKJKGQAT-UHFFFAOYSA-O
MW312.58 g/mol
LogP3.89
Rot. Bonds5

About 2,6-dichloro-4-(1-chloroethyl)heptane;dihydroxy(oxo)phosphanium

2,6-dichloro-4-(1-chloroethyl)heptane;dihydroxy(oxo)phosphanium (PubChem CID 88657195) has the molecular formula C9H19Cl3O3P+ and a molecular weight of 312.58 g/mol. Its IUPAC name is 2,6-dichloro-4-(1-chloroethyl)heptane;dihydroxy(oxo)phosphanium.

Molecular Properties

Compound Name2,6-dichloro-4-(1-chloroethyl)heptane;dihydroxy(oxo)phosphanium
PubChem CID88657195
Molecular FormulaC9H19Cl3O3P+
Molecular Weight312.58 g/mol
Exact Mass311.01
IUPAC Name2,6-dichloro-4-(1-chloroethyl)heptane;dihydroxy(oxo)phosphanium
SMILESCC(Cl)CC(CC(C)Cl)C(C)Cl.O=[P+](O)O
InChIInChI=1S/C9H17Cl3.HO3P/c1-6(10)4-9(8(3)12)5-7(2)11;1-4(2)3/h6-9H,4-5H2,1-3H3;(H-,1,2,3)/p+1
InChIKeyFDJOTZMKJKGQAT-UHFFFAOYSA-O
XLogP3.89
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.58
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(1-chloroethyl)heptane;dihydroxy(oxo)phosphanium?
The IUPAC name of 2,6-dichloro-4-(1-chloroethyl)heptane;dihydroxy(oxo)phosphanium (CID 88657195) is 2,6-dichloro-4-(1-chloroethyl)heptane;dihydroxy(oxo)phosphanium.
What is the SMILES notation for 2,6-dichloro-4-(1-chloroethyl)heptane;dihydroxy(oxo)phosphanium?
The canonical SMILES for 2,6-dichloro-4-(1-chloroethyl)heptane;dihydroxy(oxo)phosphanium is CC(Cl)CC(CC(C)Cl)C(C)Cl.O=[P+](O)O.
What is the InChIKey of 2,6-dichloro-4-(1-chloroethyl)heptane;dihydroxy(oxo)phosphanium?
The InChIKey is FDJOTZMKJKGQAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17Cl3.HO3P/c1-6(10)4-9(8(3)12)5-7(2)11;1-4(2)3/h6-9H,4-5H2,1-3H3;(H-,1,2,3)/p+1.
What are the key properties of 2,6-dichloro-4-(1-chloroethyl)heptane;dihydroxy(oxo)phosphanium?
2,6-dichloro-4-(1-chloroethyl)heptane;dihydroxy(oxo)phosphanium has a molecular weight of 312.58 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(1-chloroethyl)heptane;dihydroxy(oxo)phosphanium is sourced from PubChem (CID 88657195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).