1-cyclohexyl-2-diethoxyphosphorylbut-3-en-1-ol

C14H27O4P — CID 100967857

IUPAC1-cyclohexyl-2-diethoxyphosphorylbut-3-en-1-ol
SMILESC=CC(C(O)C1CCCCC1)P(=O)(OCC)OCC
InChIInChI=1S/C14H27O4P/c1-4-13(19(16,17-5-2)18-6-3)14(15)12-10-8-7-9-11-12/h4,12-15H,1,5-11H2,2-3H3
InChIKeyJIAAFBJIOYQIKH-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.75
Rot. Bonds8

About 1-cyclohexyl-2-diethoxyphosphorylbut-3-en-1-ol

1-cyclohexyl-2-diethoxyphosphorylbut-3-en-1-ol (PubChem CID 100967857) has the molecular formula C14H27O4P and a molecular weight of 290.34 g/mol. Its IUPAC name is 1-cyclohexyl-2-diethoxyphosphorylbut-3-en-1-ol.

Molecular Properties

Compound Name1-cyclohexyl-2-diethoxyphosphorylbut-3-en-1-ol
PubChem CID100967857
Molecular FormulaC14H27O4P
Molecular Weight290.34 g/mol
Exact Mass290.16
IUPAC Name1-cyclohexyl-2-diethoxyphosphorylbut-3-en-1-ol
SMILESC=CC(C(O)C1CCCCC1)P(=O)(OCC)OCC
InChIInChI=1S/C14H27O4P/c1-4-13(19(16,17-5-2)18-6-3)14(15)12-10-8-7-9-11-12/h4,12-15H,1,5-11H2,2-3H3
InChIKeyJIAAFBJIOYQIKH-UHFFFAOYSA-N
XLogP3.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-diethoxyphosphorylbut-3-en-1-ol?
The IUPAC name of 1-cyclohexyl-2-diethoxyphosphorylbut-3-en-1-ol (CID 100967857) is 1-cyclohexyl-2-diethoxyphosphorylbut-3-en-1-ol.
What is the SMILES notation for 1-cyclohexyl-2-diethoxyphosphorylbut-3-en-1-ol?
The canonical SMILES for 1-cyclohexyl-2-diethoxyphosphorylbut-3-en-1-ol is C=CC(C(O)C1CCCCC1)P(=O)(OCC)OCC.
What is the InChIKey of 1-cyclohexyl-2-diethoxyphosphorylbut-3-en-1-ol?
The InChIKey is JIAAFBJIOYQIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27O4P/c1-4-13(19(16,17-5-2)18-6-3)14(15)12-10-8-7-9-11-12/h4,12-15H,1,5-11H2,2-3H3.
What are the key properties of 1-cyclohexyl-2-diethoxyphosphorylbut-3-en-1-ol?
1-cyclohexyl-2-diethoxyphosphorylbut-3-en-1-ol has a molecular weight of 290.34 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-diethoxyphosphorylbut-3-en-1-ol is sourced from PubChem (CID 100967857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).