1-(1-diethoxyphosphorylethyl)-3-methylcyclohex-2-en-1-ol

C13H25O4P — CID 10516587

IUPAC1-(1-diethoxyphosphorylethyl)-3-methylcyclohex-2-en-1-ol
SMILESCCOP(=O)(OCC)C(C)C1(O)C=C(C)CCC1
InChIInChI=1S/C13H25O4P/c1-5-16-18(15,17-6-2)12(4)13(14)9-7-8-11(3)10-13/h10,12,14H,5-9H2,1-4H3
InChIKeyCZSWLQRVCUBANS-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.50
Rot. Bonds6

About 1-(1-diethoxyphosphorylethyl)-3-methylcyclohex-2-en-1-ol

1-(1-diethoxyphosphorylethyl)-3-methylcyclohex-2-en-1-ol (PubChem CID 10516587) has the molecular formula C13H25O4P and a molecular weight of 276.31 g/mol. Its IUPAC name is 1-(1-diethoxyphosphorylethyl)-3-methylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name1-(1-diethoxyphosphorylethyl)-3-methylcyclohex-2-en-1-ol
PubChem CID10516587
Molecular FormulaC13H25O4P
Molecular Weight276.31 g/mol
Exact Mass276.15
IUPAC Name1-(1-diethoxyphosphorylethyl)-3-methylcyclohex-2-en-1-ol
SMILESCCOP(=O)(OCC)C(C)C1(O)C=C(C)CCC1
InChIInChI=1S/C13H25O4P/c1-5-16-18(15,17-6-2)12(4)13(14)9-7-8-11(3)10-13/h10,12,14H,5-9H2,1-4H3
InChIKeyCZSWLQRVCUBANS-UHFFFAOYSA-N
XLogP3.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1-diethoxyphosphorylethyl)-3-methylcyclohex-2-en-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 1-(1-diethoxyphosphorylethyl)-3-methylcyclohex-2-en-1-ol?
The IUPAC name of 1-(1-diethoxyphosphorylethyl)-3-methylcyclohex-2-en-1-ol (CID 10516587) is 1-(1-diethoxyphosphorylethyl)-3-methylcyclohex-2-en-1-ol.
What is the SMILES notation for 1-(1-diethoxyphosphorylethyl)-3-methylcyclohex-2-en-1-ol?
The canonical SMILES for 1-(1-diethoxyphosphorylethyl)-3-methylcyclohex-2-en-1-ol is CCOP(=O)(OCC)C(C)C1(O)C=C(C)CCC1.
What is the InChIKey of 1-(1-diethoxyphosphorylethyl)-3-methylcyclohex-2-en-1-ol?
The InChIKey is CZSWLQRVCUBANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O4P/c1-5-16-18(15,17-6-2)12(4)13(14)9-7-8-11(3)10-13/h10,12,14H,5-9H2,1-4H3.
What are the key properties of 1-(1-diethoxyphosphorylethyl)-3-methylcyclohex-2-en-1-ol?
1-(1-diethoxyphosphorylethyl)-3-methylcyclohex-2-en-1-ol has a molecular weight of 276.31 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-diethoxyphosphorylethyl)-3-methylcyclohex-2-en-1-ol is sourced from PubChem (CID 10516587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).