1-(diethoxyphosphorylmethyl)-3,5-dimethoxybenzene

C13H21O5P — CID 11437684

IUPAC1-(diethoxyphosphorylmethyl)-3,5-dimethoxybenzene
SMILESCCOP(=O)(Cc1cc(OC)cc(OC)c1)OCC
InChIInChI=1S/C13H21O5P/c1-5-17-19(14,18-6-2)10-11-7-12(15-3)9-13(8-11)16-4/h7-9H,5-6,10H2,1-4H3
InChIKeyVYWCMXXBAOVBSJ-UHFFFAOYSA-N
MW288.28 g/mol
LogP3.47
Rot. Bonds8

About 1-(diethoxyphosphorylmethyl)-3,5-dimethoxybenzene

1-(diethoxyphosphorylmethyl)-3,5-dimethoxybenzene (PubChem CID 11437684) has the molecular formula C13H21O5P and a molecular weight of 288.28 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethyl)-3,5-dimethoxybenzene.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethyl)-3,5-dimethoxybenzene
PubChem CID11437684
Molecular FormulaC13H21O5P
Molecular Weight288.28 g/mol
Exact Mass288.11
IUPAC Name1-(diethoxyphosphorylmethyl)-3,5-dimethoxybenzene
SMILESCCOP(=O)(Cc1cc(OC)cc(OC)c1)OCC
InChIInChI=1S/C13H21O5P/c1-5-17-19(14,18-6-2)10-11-7-12(15-3)9-13(8-11)16-4/h7-9H,5-6,10H2,1-4H3
InChIKeyVYWCMXXBAOVBSJ-UHFFFAOYSA-N
XLogP3.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethyl)-3,5-dimethoxybenzene?
The IUPAC name of 1-(diethoxyphosphorylmethyl)-3,5-dimethoxybenzene (CID 11437684) is 1-(diethoxyphosphorylmethyl)-3,5-dimethoxybenzene.
What is the SMILES notation for 1-(diethoxyphosphorylmethyl)-3,5-dimethoxybenzene?
The canonical SMILES for 1-(diethoxyphosphorylmethyl)-3,5-dimethoxybenzene is CCOP(=O)(Cc1cc(OC)cc(OC)c1)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethyl)-3,5-dimethoxybenzene?
The InChIKey is VYWCMXXBAOVBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O5P/c1-5-17-19(14,18-6-2)10-11-7-12(15-3)9-13(8-11)16-4/h7-9H,5-6,10H2,1-4H3.
What are the key properties of 1-(diethoxyphosphorylmethyl)-3,5-dimethoxybenzene?
1-(diethoxyphosphorylmethyl)-3,5-dimethoxybenzene has a molecular weight of 288.28 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethyl)-3,5-dimethoxybenzene is sourced from PubChem (CID 11437684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).