1-diethoxyphosphorylcyclohexa-1,3-diene

C10H17O3P — CID 24977301

IUPAC1-diethoxyphosphorylcyclohexa-1,3-diene
SMILESCCOP(=O)(OCC)C1=CC=CCC1
InChIInChI=1S/C10H17O3P/c1-3-12-14(11,13-4-2)10-8-6-5-7-9-10/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyDWBPHFRJZBMMCR-UHFFFAOYSA-N
MW216.22 g/mol
LogP3.49
Rot. Bonds5

About 1-diethoxyphosphorylcyclohexa-1,3-diene

1-diethoxyphosphorylcyclohexa-1,3-diene (PubChem CID 24977301) has the molecular formula C10H17O3P and a molecular weight of 216.22 g/mol. Its IUPAC name is 1-diethoxyphosphorylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-diethoxyphosphorylcyclohexa-1,3-diene
PubChem CID24977301
Molecular FormulaC10H17O3P
Molecular Weight216.22 g/mol
Exact Mass216.09
IUPAC Name1-diethoxyphosphorylcyclohexa-1,3-diene
SMILESCCOP(=O)(OCC)C1=CC=CCC1
InChIInChI=1S/C10H17O3P/c1-3-12-14(11,13-4-2)10-8-6-5-7-9-10/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyDWBPHFRJZBMMCR-UHFFFAOYSA-N
XLogP3.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-diethoxyphosphorylcyclohexa-1,3-diene with MolForge

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

Launch Full Analysis

Related Compounds

[(2E,4E)-4-Methyl-2,4-hexadienyl]phosphonic acid diethyl ester
CID 10966369
(E)-1-diethoxyphosphoryloct-2-ene
CID 10444695
4-Diethoxyphosphorylcyclohexene
CID 85519806
1-Diethoxyphosphorylcyclohexene
CID 10560750
Diethoxyphosphorylcyclopentene
CID 10774533
(1E,3E)-1-diethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene
CID 11266150
(E)-2-diethoxyphosphorylpent-2-ene
CID 13613003
diethyl [(1E,3Z)-hexa-1,3-dienyl] phosphate
CID 155635557
(E)-4-diethoxyphosphoryloct-4-ene
CID 12160036
4,4-Bis(diethoxyphosphoryl)cyclohexene
CID 11110996
butoxy-[(E)-oct-4-en-4-yl]-oxophosphanium
CID 11172316
ethoxy-[(E)-oct-4-en-4-yl]-oxophosphanium
CID 11287176

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphorylcyclohexa-1,3-diene?
The IUPAC name of 1-diethoxyphosphorylcyclohexa-1,3-diene (CID 24977301) is 1-diethoxyphosphorylcyclohexa-1,3-diene.
What is the SMILES notation for 1-diethoxyphosphorylcyclohexa-1,3-diene?
The canonical SMILES for 1-diethoxyphosphorylcyclohexa-1,3-diene is CCOP(=O)(OCC)C1=CC=CCC1.
What is the InChIKey of 1-diethoxyphosphorylcyclohexa-1,3-diene?
The InChIKey is DWBPHFRJZBMMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O3P/c1-3-12-14(11,13-4-2)10-8-6-5-7-9-10/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of 1-diethoxyphosphorylcyclohexa-1,3-diene?
1-diethoxyphosphorylcyclohexa-1,3-diene has a molecular weight of 216.22 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylcyclohexa-1,3-diene is sourced from PubChem (CID 24977301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).