6-(diethoxyphosphorylmethyl)-6-methylcyclohexa-2,4-dien-1-ol

C12H21O4P — CID 152759819

IUPAC6-(diethoxyphosphorylmethyl)-6-methylcyclohexa-2,4-dien-1-ol
SMILESCCOP(=O)(CC1(C)C=CC=CC1O)OCC
InChIInChI=1S/C12H21O4P/c1-4-15-17(14,16-5-2)10-12(3)9-7-6-8-11(12)13/h6-9,11,13H,4-5,10H2,1-3H3
InChIKeyBJXIBWSRDRAVQH-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.75
Rot. Bonds6

About 6-(diethoxyphosphorylmethyl)-6-methylcyclohexa-2,4-dien-1-ol

6-(diethoxyphosphorylmethyl)-6-methylcyclohexa-2,4-dien-1-ol (PubChem CID 152759819) has the molecular formula C12H21O4P and a molecular weight of 260.27 g/mol. Its IUPAC name is 6-(diethoxyphosphorylmethyl)-6-methylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-(diethoxyphosphorylmethyl)-6-methylcyclohexa-2,4-dien-1-ol
PubChem CID152759819
Molecular FormulaC12H21O4P
Molecular Weight260.27 g/mol
Exact Mass260.12
IUPAC Name6-(diethoxyphosphorylmethyl)-6-methylcyclohexa-2,4-dien-1-ol
SMILESCCOP(=O)(CC1(C)C=CC=CC1O)OCC
InChIInChI=1S/C12H21O4P/c1-4-15-17(14,16-5-2)10-12(3)9-7-6-8-11(12)13/h6-9,11,13H,4-5,10H2,1-3H3
InChIKeyBJXIBWSRDRAVQH-UHFFFAOYSA-N
XLogP2.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(diethoxyphosphorylmethyl)-6-methylcyclohexa-2,4-dien-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(diethoxyphosphorylmethyl)-6-methylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-(diethoxyphosphorylmethyl)-6-methylcyclohexa-2,4-dien-1-ol (CID 152759819) is 6-(diethoxyphosphorylmethyl)-6-methylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-(diethoxyphosphorylmethyl)-6-methylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-(diethoxyphosphorylmethyl)-6-methylcyclohexa-2,4-dien-1-ol is CCOP(=O)(CC1(C)C=CC=CC1O)OCC.
What is the InChIKey of 6-(diethoxyphosphorylmethyl)-6-methylcyclohexa-2,4-dien-1-ol?
The InChIKey is BJXIBWSRDRAVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O4P/c1-4-15-17(14,16-5-2)10-12(3)9-7-6-8-11(12)13/h6-9,11,13H,4-5,10H2,1-3H3.
What are the key properties of 6-(diethoxyphosphorylmethyl)-6-methylcyclohexa-2,4-dien-1-ol?
6-(diethoxyphosphorylmethyl)-6-methylcyclohexa-2,4-dien-1-ol has a molecular weight of 260.27 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diethoxyphosphorylmethyl)-6-methylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 152759819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).