[[(E)-but-2-enyl]-cyclohexyloxyphosphoryl]oxycyclohexane

C16H29O3P — CID 23002192

IUPAC[[(E)-but-2-enyl]-cyclohexyloxyphosphoryl]oxycyclohexane
SMILESC/C=C/CP(=O)(OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C16H29O3P/c1-2-3-14-20(17,18-15-10-6-4-7-11-15)19-16-12-8-5-9-13-16/h2-3,15-16H,4-14H2,1H3/b3-2+
InChIKeyPLRPODULNAXLMG-NSCUHMNNSA-N
MW300.38 g/mol
LogP5.45
Rot. Bonds6

About [[(E)-but-2-enyl]-cyclohexyloxyphosphoryl]oxycyclohexane

[[(E)-but-2-enyl]-cyclohexyloxyphosphoryl]oxycyclohexane (PubChem CID 23002192) has the molecular formula C16H29O3P and a molecular weight of 300.38 g/mol. Its IUPAC name is [[(E)-but-2-enyl]-cyclohexyloxyphosphoryl]oxycyclohexane.

Molecular Properties

Compound Name[[(E)-but-2-enyl]-cyclohexyloxyphosphoryl]oxycyclohexane
PubChem CID23002192
Molecular FormulaC16H29O3P
Molecular Weight300.38 g/mol
Exact Mass300.19
IUPAC Name[[(E)-but-2-enyl]-cyclohexyloxyphosphoryl]oxycyclohexane
SMILESC/C=C/CP(=O)(OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C16H29O3P/c1-2-3-14-20(17,18-15-10-6-4-7-11-15)19-16-12-8-5-9-13-16/h2-3,15-16H,4-14H2,1H3/b3-2+
InChIKeyPLRPODULNAXLMG-NSCUHMNNSA-N
XLogP5.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.38
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [[(E)-but-2-enyl]-cyclohexyloxyphosphoryl]oxycyclohexane?
The IUPAC name of [[(E)-but-2-enyl]-cyclohexyloxyphosphoryl]oxycyclohexane (CID 23002192) is [[(E)-but-2-enyl]-cyclohexyloxyphosphoryl]oxycyclohexane.
What is the SMILES notation for [[(E)-but-2-enyl]-cyclohexyloxyphosphoryl]oxycyclohexane?
The canonical SMILES for [[(E)-but-2-enyl]-cyclohexyloxyphosphoryl]oxycyclohexane is C/C=C/CP(=O)(OC1CCCCC1)OC1CCCCC1.
What is the InChIKey of [[(E)-but-2-enyl]-cyclohexyloxyphosphoryl]oxycyclohexane?
The InChIKey is PLRPODULNAXLMG-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H29O3P/c1-2-3-14-20(17,18-15-10-6-4-7-11-15)19-16-12-8-5-9-13-16/h2-3,15-16H,4-14H2,1H3/b3-2+.
What are the key properties of [[(E)-but-2-enyl]-cyclohexyloxyphosphoryl]oxycyclohexane?
[[(E)-but-2-enyl]-cyclohexyloxyphosphoryl]oxycyclohexane has a molecular weight of 300.38 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-but-2-enyl]-cyclohexyloxyphosphoryl]oxycyclohexane is sourced from PubChem (CID 23002192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).