1,1,1-trichloro-5-diethoxyphosphorylpentane

C9H18Cl3O3P — CID 3046597

IUPAC1,1,1-trichloro-5-diethoxyphosphorylpentane
SMILESCCOP(=O)(CCCCC(Cl)(Cl)Cl)OCC
InChIInChI=1S/C9H18Cl3O3P/c1-3-14-16(13,15-4-2)8-6-5-7-9(10,11)12/h3-8H2,1-2H3
InChIKeyTZQRDNNGOJCKFD-UHFFFAOYSA-N
MW311.57 g/mol
LogP4.79
Rot. Bonds8

About 1,1,1-trichloro-5-diethoxyphosphorylpentane

1,1,1-trichloro-5-diethoxyphosphorylpentane (PubChem CID 3046597) has the molecular formula C9H18Cl3O3P and a molecular weight of 311.57 g/mol. Its IUPAC name is 1,1,1-trichloro-5-diethoxyphosphorylpentane.

Molecular Properties

Compound Name1,1,1-trichloro-5-diethoxyphosphorylpentane
PubChem CID3046597
Molecular FormulaC9H18Cl3O3P
Molecular Weight311.57 g/mol
Exact Mass310.01
IUPAC Name1,1,1-trichloro-5-diethoxyphosphorylpentane
SMILESCCOP(=O)(CCCCC(Cl)(Cl)Cl)OCC
InChIInChI=1S/C9H18Cl3O3P/c1-3-14-16(13,15-4-2)8-6-5-7-9(10,11)12/h3-8H2,1-2H3
InChIKeyTZQRDNNGOJCKFD-UHFFFAOYSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.57
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1,1,1-trichloro-5-diethoxyphosphorylpentane?
The IUPAC name of 1,1,1-trichloro-5-diethoxyphosphorylpentane (CID 3046597) is 1,1,1-trichloro-5-diethoxyphosphorylpentane.
What is the SMILES notation for 1,1,1-trichloro-5-diethoxyphosphorylpentane?
The canonical SMILES for 1,1,1-trichloro-5-diethoxyphosphorylpentane is CCOP(=O)(CCCCC(Cl)(Cl)Cl)OCC.
What is the InChIKey of 1,1,1-trichloro-5-diethoxyphosphorylpentane?
The InChIKey is TZQRDNNGOJCKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Cl3O3P/c1-3-14-16(13,15-4-2)8-6-5-7-9(10,11)12/h3-8H2,1-2H3.
What are the key properties of 1,1,1-trichloro-5-diethoxyphosphorylpentane?
1,1,1-trichloro-5-diethoxyphosphorylpentane has a molecular weight of 311.57 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-5-diethoxyphosphorylpentane is sourced from PubChem (CID 3046597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).