(1E)-1-(diethoxyphosphorylmethylidene)-2-pentylcyclohexane

C16H31O3P — CID 134877861

IUPAC(1E)-1-(diethoxyphosphorylmethylidene)-2-pentylcyclohexane
SMILESCCCCCC1CCCC/C1=C\P(=O)(OCC)OCC
InChIInChI=1S/C16H31O3P/c1-4-7-8-11-15-12-9-10-13-16(15)14-20(17,18-5-2)19-6-3/h14-15H,4-13H2,1-3H3/b16-14+
InChIKeyCDRPRMMUTKPBDO-JQIJEIRASA-N
MW302.40 g/mol
LogP5.91
Rot. Bonds9

About (1E)-1-(diethoxyphosphorylmethylidene)-2-pentylcyclohexane

(1E)-1-(diethoxyphosphorylmethylidene)-2-pentylcyclohexane (PubChem CID 134877861) has the molecular formula C16H31O3P and a molecular weight of 302.40 g/mol. Its IUPAC name is (1E)-1-(diethoxyphosphorylmethylidene)-2-pentylcyclohexane.

Molecular Properties

Compound Name(1E)-1-(diethoxyphosphorylmethylidene)-2-pentylcyclohexane
PubChem CID134877861
Molecular FormulaC16H31O3P
Molecular Weight302.40 g/mol
Exact Mass302.20
IUPAC Name(1E)-1-(diethoxyphosphorylmethylidene)-2-pentylcyclohexane
SMILESCCCCCC1CCCC/C1=C\P(=O)(OCC)OCC
InChIInChI=1S/C16H31O3P/c1-4-7-8-11-15-12-9-10-13-16(15)14-20(17,18-5-2)19-6-3/h14-15H,4-13H2,1-3H3/b16-14+
InChIKeyCDRPRMMUTKPBDO-JQIJEIRASA-N
XLogP5.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.40
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl (E)-(2-cyclohexylvinyl)phosphonate
CID 14493786
(1E)-1-(diethoxyphosphorylmethylidene)-2-methylcyclohexane
CID 134895021
(E)-1-diethoxyphosphoryl-2,3-dimethyloct-1-ene
CID 134895023
(1E,4S)-1-(diethoxyphosphorylmethylidene)-2-fluoro-4-prop-1-en-2-ylcyclohexane
CID 101027986
[(Z)-1-diethoxyphosphoryl-3,3,3-trifluoroprop-1-en-2-yl]cyclohexane
CID 101841951
(E)-1-diethoxyphosphoryl-3,7,11,15-tetramethylhexadec-2-ene
CID 57689368
2-Cyclohexylethenyl-ethoxy-oxophosphanium
CID 66796817
1-Cyclohexylethenyl-ethoxy-oxophosphanium
CID 66796818
Butoxy-(2-cyclohexylethenyl)-oxophosphanium
CID 66796909
1-Diethoxyphosphoryl-3,7,11,15-tetramethylhexadec-2-ene
CID 76593813
2-Diethoxyphosphorylethenylcyclohexane
CID 149918208
2,7-Dimethyl-4-methylideneoctane;2-methyl-1-[methyl(2-methylpropyl)phosphoryl]oxypropane
CID 158926281

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(diethoxyphosphorylmethylidene)-2-pentylcyclohexane?
The IUPAC name of (1E)-1-(diethoxyphosphorylmethylidene)-2-pentylcyclohexane (CID 134877861) is (1E)-1-(diethoxyphosphorylmethylidene)-2-pentylcyclohexane.
What is the SMILES notation for (1E)-1-(diethoxyphosphorylmethylidene)-2-pentylcyclohexane?
The canonical SMILES for (1E)-1-(diethoxyphosphorylmethylidene)-2-pentylcyclohexane is CCCCCC1CCCC/C1=C\P(=O)(OCC)OCC.
What is the InChIKey of (1E)-1-(diethoxyphosphorylmethylidene)-2-pentylcyclohexane?
The InChIKey is CDRPRMMUTKPBDO-JQIJEIRASA-N. The full InChI is InChI=1S/C16H31O3P/c1-4-7-8-11-15-12-9-10-13-16(15)14-20(17,18-5-2)19-6-3/h14-15H,4-13H2,1-3H3/b16-14+.
What are the key properties of (1E)-1-(diethoxyphosphorylmethylidene)-2-pentylcyclohexane?
(1E)-1-(diethoxyphosphorylmethylidene)-2-pentylcyclohexane has a molecular weight of 302.40 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(diethoxyphosphorylmethylidene)-2-pentylcyclohexane is sourced from PubChem (CID 134877861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).