[(Z)-2-chloro-3-cyclohexylideneprop-1-enyl] diethyl phosphate

C13H22ClO4P — CID 102486547

IUPAC[(Z)-2-chloro-3-cyclohexylideneprop-1-enyl] diethyl phosphate
SMILESCCOP(=O)(O/C=C(\Cl)C=C1CCCCC1)OCC
InChIInChI=1S/C13H22ClO4P/c1-3-16-19(15,17-4-2)18-11-13(14)10-12-8-6-5-7-9-12/h10-11H,3-9H2,1-2H3/b13-11-
InChIKeyAQRAQYIDMWCPDZ-QBFSEMIESA-N
MW308.74 g/mol
LogP5.15
Rot. Bonds7

About [(Z)-2-chloro-3-cyclohexylideneprop-1-enyl] diethyl phosphate

[(Z)-2-chloro-3-cyclohexylideneprop-1-enyl] diethyl phosphate (PubChem CID 102486547) has the molecular formula C13H22ClO4P and a molecular weight of 308.74 g/mol. Its IUPAC name is [(Z)-2-chloro-3-cyclohexylideneprop-1-enyl] diethyl phosphate.

Molecular Properties

Compound Name[(Z)-2-chloro-3-cyclohexylideneprop-1-enyl] diethyl phosphate
PubChem CID102486547
Molecular FormulaC13H22ClO4P
Molecular Weight308.74 g/mol
Exact Mass308.09
IUPAC Name[(Z)-2-chloro-3-cyclohexylideneprop-1-enyl] diethyl phosphate
SMILESCCOP(=O)(O/C=C(\Cl)C=C1CCCCC1)OCC
InChIInChI=1S/C13H22ClO4P/c1-3-16-19(15,17-4-2)18-11-13(14)10-12-8-6-5-7-9-12/h10-11H,3-9H2,1-2H3/b13-11-
InChIKeyAQRAQYIDMWCPDZ-QBFSEMIESA-N
XLogP5.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.74
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-chloro-3-cyclohexylideneprop-1-enyl] diethyl phosphate?
The IUPAC name of [(Z)-2-chloro-3-cyclohexylideneprop-1-enyl] diethyl phosphate (CID 102486547) is [(Z)-2-chloro-3-cyclohexylideneprop-1-enyl] diethyl phosphate.
What is the SMILES notation for [(Z)-2-chloro-3-cyclohexylideneprop-1-enyl] diethyl phosphate?
The canonical SMILES for [(Z)-2-chloro-3-cyclohexylideneprop-1-enyl] diethyl phosphate is CCOP(=O)(O/C=C(\Cl)C=C1CCCCC1)OCC.
What is the InChIKey of [(Z)-2-chloro-3-cyclohexylideneprop-1-enyl] diethyl phosphate?
The InChIKey is AQRAQYIDMWCPDZ-QBFSEMIESA-N. The full InChI is InChI=1S/C13H22ClO4P/c1-3-16-19(15,17-4-2)18-11-13(14)10-12-8-6-5-7-9-12/h10-11H,3-9H2,1-2H3/b13-11-.
What are the key properties of [(Z)-2-chloro-3-cyclohexylideneprop-1-enyl] diethyl phosphate?
[(Z)-2-chloro-3-cyclohexylideneprop-1-enyl] diethyl phosphate has a molecular weight of 308.74 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-chloro-3-cyclohexylideneprop-1-enyl] diethyl phosphate is sourced from PubChem (CID 102486547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).