(1-diethoxyphosphoryl-3,3-diethoxypropyl)benzene

C17H29O5P — CID 134937080

IUPAC(1-diethoxyphosphoryl-3,3-diethoxypropyl)benzene
SMILESCCOC(CC(c1ccccc1)P(=O)(OCC)OCC)OCC
InChIInChI=1S/C17H29O5P/c1-5-19-17(20-6-2)14-16(15-12-10-9-11-13-15)23(18,21-7-3)22-8-4/h9-13,16-17H,5-8,14H2,1-4H3
InChIKeyMATLLJSDORBDGC-UHFFFAOYSA-N
MW344.39 g/mol
LogP4.78
Rot. Bonds12

About (1-diethoxyphosphoryl-3,3-diethoxypropyl)benzene

(1-diethoxyphosphoryl-3,3-diethoxypropyl)benzene (PubChem CID 134937080) has the molecular formula C17H29O5P and a molecular weight of 344.39 g/mol. Its IUPAC name is (1-diethoxyphosphoryl-3,3-diethoxypropyl)benzene.

Molecular Properties

Compound Name(1-diethoxyphosphoryl-3,3-diethoxypropyl)benzene
PubChem CID134937080
Molecular FormulaC17H29O5P
Molecular Weight344.39 g/mol
Exact Mass344.18
IUPAC Name(1-diethoxyphosphoryl-3,3-diethoxypropyl)benzene
SMILESCCOC(CC(c1ccccc1)P(=O)(OCC)OCC)OCC
InChIInChI=1S/C17H29O5P/c1-5-19-17(20-6-2)14-16(15-12-10-9-11-13-15)23(18,21-7-3)22-8-4/h9-13,16-17H,5-8,14H2,1-4H3
InChIKeyMATLLJSDORBDGC-UHFFFAOYSA-N
XLogP4.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-diethoxyphosphoryl-3,3-diethoxypropyl)benzene?
The IUPAC name of (1-diethoxyphosphoryl-3,3-diethoxypropyl)benzene (CID 134937080) is (1-diethoxyphosphoryl-3,3-diethoxypropyl)benzene.
What is the SMILES notation for (1-diethoxyphosphoryl-3,3-diethoxypropyl)benzene?
The canonical SMILES for (1-diethoxyphosphoryl-3,3-diethoxypropyl)benzene is CCOC(CC(c1ccccc1)P(=O)(OCC)OCC)OCC.
What is the InChIKey of (1-diethoxyphosphoryl-3,3-diethoxypropyl)benzene?
The InChIKey is MATLLJSDORBDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29O5P/c1-5-19-17(20-6-2)14-16(15-12-10-9-11-13-15)23(18,21-7-3)22-8-4/h9-13,16-17H,5-8,14H2,1-4H3.
What are the key properties of (1-diethoxyphosphoryl-3,3-diethoxypropyl)benzene?
(1-diethoxyphosphoryl-3,3-diethoxypropyl)benzene has a molecular weight of 344.39 g/mol, XLogP of 4.78, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-diethoxyphosphoryl-3,3-diethoxypropyl)benzene is sourced from PubChem (CID 134937080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).