2-diethoxyphosphoryl-1-phenylhexan-1-ol

C16H27O4P — CID 42646641

IUPAC2-diethoxyphosphoryl-1-phenylhexan-1-ol
SMILESCCCCC(C(O)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C16H27O4P/c1-4-7-13-15(21(18,19-5-2)20-6-3)16(17)14-11-9-8-10-12-14/h8-12,15-17H,4-7,13H2,1-3H3
InChIKeyNYQNMEZWGOKYLB-UHFFFAOYSA-N
MW314.36 g/mol
LogP4.54
Rot. Bonds10

About 2-diethoxyphosphoryl-1-phenylhexan-1-ol

2-diethoxyphosphoryl-1-phenylhexan-1-ol (PubChem CID 42646641) has the molecular formula C16H27O4P and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-1-phenylhexan-1-ol.

Molecular Properties

Compound Name2-diethoxyphosphoryl-1-phenylhexan-1-ol
PubChem CID42646641
Molecular FormulaC16H27O4P
Molecular Weight314.36 g/mol
Exact Mass314.16
IUPAC Name2-diethoxyphosphoryl-1-phenylhexan-1-ol
SMILESCCCCC(C(O)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C16H27O4P/c1-4-7-13-15(21(18,19-5-2)20-6-3)16(17)14-11-9-8-10-12-14/h8-12,15-17H,4-7,13H2,1-3H3
InChIKeyNYQNMEZWGOKYLB-UHFFFAOYSA-N
XLogP4.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-1-phenylhexan-1-ol?
The IUPAC name of 2-diethoxyphosphoryl-1-phenylhexan-1-ol (CID 42646641) is 2-diethoxyphosphoryl-1-phenylhexan-1-ol.
What is the SMILES notation for 2-diethoxyphosphoryl-1-phenylhexan-1-ol?
The canonical SMILES for 2-diethoxyphosphoryl-1-phenylhexan-1-ol is CCCCC(C(O)c1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of 2-diethoxyphosphoryl-1-phenylhexan-1-ol?
The InChIKey is NYQNMEZWGOKYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27O4P/c1-4-7-13-15(21(18,19-5-2)20-6-3)16(17)14-11-9-8-10-12-14/h8-12,15-17H,4-7,13H2,1-3H3.
What are the key properties of 2-diethoxyphosphoryl-1-phenylhexan-1-ol?
2-diethoxyphosphoryl-1-phenylhexan-1-ol has a molecular weight of 314.36 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-1-phenylhexan-1-ol is sourced from PubChem (CID 42646641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).