1-(4-tert-butylcyclohexyl)-2-dimethoxyphosphorylethanone

C14H27O4P — CID 57045345

IUPAC1-(4-tert-butylcyclohexyl)-2-dimethoxyphosphorylethanone
SMILESCOP(=O)(CC(=O)C1CCC(C(C)(C)C)CC1)OC
InChIInChI=1S/C14H27O4P/c1-14(2,3)12-8-6-11(7-9-12)13(15)10-19(16,17-4)18-5/h11-12H,6-10H2,1-5H3
InChIKeyYVZFXUDFISXQBQ-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.89
Rot. Bonds5

About 1-(4-tert-butylcyclohexyl)-2-dimethoxyphosphorylethanone

1-(4-tert-butylcyclohexyl)-2-dimethoxyphosphorylethanone (PubChem CID 57045345) has the molecular formula C14H27O4P and a molecular weight of 290.34 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexyl)-2-dimethoxyphosphorylethanone.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexyl)-2-dimethoxyphosphorylethanone
PubChem CID57045345
Molecular FormulaC14H27O4P
Molecular Weight290.34 g/mol
Exact Mass290.16
IUPAC Name1-(4-tert-butylcyclohexyl)-2-dimethoxyphosphorylethanone
SMILESCOP(=O)(CC(=O)C1CCC(C(C)(C)C)CC1)OC
InChIInChI=1S/C14H27O4P/c1-14(2,3)12-8-6-11(7-9-12)13(15)10-19(16,17-4)18-5/h11-12H,6-10H2,1-5H3
InChIKeyYVZFXUDFISXQBQ-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-tert-butylcyclohexyl)-2-dimethoxyphosphorylethanone 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-(4-tert-butylcyclohexyl)-2-dimethoxyphosphorylethanone?
The IUPAC name of 1-(4-tert-butylcyclohexyl)-2-dimethoxyphosphorylethanone (CID 57045345) is 1-(4-tert-butylcyclohexyl)-2-dimethoxyphosphorylethanone.
What is the SMILES notation for 1-(4-tert-butylcyclohexyl)-2-dimethoxyphosphorylethanone?
The canonical SMILES for 1-(4-tert-butylcyclohexyl)-2-dimethoxyphosphorylethanone is COP(=O)(CC(=O)C1CCC(C(C)(C)C)CC1)OC.
What is the InChIKey of 1-(4-tert-butylcyclohexyl)-2-dimethoxyphosphorylethanone?
The InChIKey is YVZFXUDFISXQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27O4P/c1-14(2,3)12-8-6-11(7-9-12)13(15)10-19(16,17-4)18-5/h11-12H,6-10H2,1-5H3.
What are the key properties of 1-(4-tert-butylcyclohexyl)-2-dimethoxyphosphorylethanone?
1-(4-tert-butylcyclohexyl)-2-dimethoxyphosphorylethanone has a molecular weight of 290.34 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexyl)-2-dimethoxyphosphorylethanone is sourced from PubChem (CID 57045345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).