1-butoxy-4-cyclohexyl-4-methoxyphosphinine

C16H27O2P — CID 12696902

IUPAC1-butoxy-4-cyclohexyl-4-methoxyphosphinine
SMILESCCCCOP1C=CC(OC)(C2CCCCC2)C=C1
InChIInChI=1S/C16H27O2P/c1-3-4-12-18-19-13-10-16(17-2,11-14-19)15-8-6-5-7-9-15/h10-11,13-15H,3-9,12H2,1-2H3
InChIKeyFCUSICFWGPGRCQ-UHFFFAOYSA-N
MW282.36 g/mol
LogP5.21
Rot. Bonds6

About 1-butoxy-4-cyclohexyl-4-methoxyphosphinine

1-butoxy-4-cyclohexyl-4-methoxyphosphinine (PubChem CID 12696902) has the molecular formula C16H27O2P and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-butoxy-4-cyclohexyl-4-methoxyphosphinine.

Molecular Properties

Compound Name1-butoxy-4-cyclohexyl-4-methoxyphosphinine
PubChem CID12696902
Molecular FormulaC16H27O2P
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Name1-butoxy-4-cyclohexyl-4-methoxyphosphinine
SMILESCCCCOP1C=CC(OC)(C2CCCCC2)C=C1
InChIInChI=1S/C16H27O2P/c1-3-4-12-18-19-13-10-16(17-2,11-14-19)15-8-6-5-7-9-15/h10-11,13-15H,3-9,12H2,1-2H3
InChIKeyFCUSICFWGPGRCQ-UHFFFAOYSA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.36
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-cyclohexyl-4-methoxyphosphinine?
The IUPAC name of 1-butoxy-4-cyclohexyl-4-methoxyphosphinine (CID 12696902) is 1-butoxy-4-cyclohexyl-4-methoxyphosphinine.
What is the SMILES notation for 1-butoxy-4-cyclohexyl-4-methoxyphosphinine?
The canonical SMILES for 1-butoxy-4-cyclohexyl-4-methoxyphosphinine is CCCCOP1C=CC(OC)(C2CCCCC2)C=C1.
What is the InChIKey of 1-butoxy-4-cyclohexyl-4-methoxyphosphinine?
The InChIKey is FCUSICFWGPGRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27O2P/c1-3-4-12-18-19-13-10-16(17-2,11-14-19)15-8-6-5-7-9-15/h10-11,13-15H,3-9,12H2,1-2H3.
What are the key properties of 1-butoxy-4-cyclohexyl-4-methoxyphosphinine?
1-butoxy-4-cyclohexyl-4-methoxyphosphinine has a molecular weight of 282.36 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-cyclohexyl-4-methoxyphosphinine is sourced from PubChem (CID 12696902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).