(1E)-1-(diethoxyphosphorylmethylidene)-2-methylcyclohexane

C12H23O3P — CID 134895021

IUPAC(1E)-1-(diethoxyphosphorylmethylidene)-2-methylcyclohexane
SMILESCCOP(=O)(/C=C1\CCCCC1C)OCC
InChIInChI=1S/C12H23O3P/c1-4-14-16(13,15-5-2)10-12-9-7-6-8-11(12)3/h10-11H,4-9H2,1-3H3/b12-10+
InChIKeyLGRMLEZXHZMTRI-ZRDIBKRKSA-N
MW246.29 g/mol
LogP4.35
Rot. Bonds5

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

(1E)-1-(diethoxyphosphorylmethylidene)-2-methylcyclohexane (PubChem CID 134895021) has the molecular formula C12H23O3P and a molecular weight of 246.29 g/mol. Its IUPAC name is (1E)-1-(diethoxyphosphorylmethylidene)-2-methylcyclohexane.

Molecular Properties

Compound Name(1E)-1-(diethoxyphosphorylmethylidene)-2-methylcyclohexane
PubChem CID134895021
Molecular FormulaC12H23O3P
Molecular Weight246.29 g/mol
Exact Mass246.14
IUPAC Name(1E)-1-(diethoxyphosphorylmethylidene)-2-methylcyclohexane
SMILESCCOP(=O)(/C=C1\CCCCC1C)OCC
InChIInChI=1S/C12H23O3P/c1-4-14-16(13,15-5-2)10-12-9-7-6-8-11(12)3/h10-11H,4-9H2,1-3H3/b12-10+
InChIKeyLGRMLEZXHZMTRI-ZRDIBKRKSA-N
XLogP4.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diethyl (2-cyclohexylideneethenyl)phosphonate
CID 12473820
Diethoxyphosphorylmethylidenecyclohexane
CID 12860450
Diethyl[2-methyl-5-(propan-2-yl)cyclohex-2-en-1-yl]phosphonate
CID 277402
(3Z)-3-(diethoxyphosphorylmethylidene)heptane
CID 10562512
diethyl (E)-(2-cyclohexylvinyl)phosphonate
CID 14493786
[(E)-2-di(propan-2-yloxy)phosphorylethenyl]cyclohexane
CID 101157518
(1E)-1-(diethoxyphosphorylmethylidene)-2-pentylcyclohexane
CID 134877861
(E)-1-diethoxyphosphoryl-2,3-dimethyloct-1-ene
CID 134895023
(1E,4S)-1-(diethoxyphosphorylmethylidene)-2-fluoro-4-prop-1-en-2-ylcyclohexane
CID 101027986
(4S)-1-(diethoxyphosphorylmethyl)-2-fluoro-4-prop-1-en-2-ylcyclohexene
CID 101027989
(4S)-1-(diethoxyphosphorylmethyl)-6-fluoro-4-prop-1-en-2-ylcyclohexene
CID 101027990
[(Z)-1-diethoxyphosphoryl-3,3,3-trifluoroprop-1-en-2-yl]cyclohexane
CID 101841951

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(diethoxyphosphorylmethylidene)-2-methylcyclohexane?
The IUPAC name of (1E)-1-(diethoxyphosphorylmethylidene)-2-methylcyclohexane (CID 134895021) is (1E)-1-(diethoxyphosphorylmethylidene)-2-methylcyclohexane.
What is the SMILES notation for (1E)-1-(diethoxyphosphorylmethylidene)-2-methylcyclohexane?
The canonical SMILES for (1E)-1-(diethoxyphosphorylmethylidene)-2-methylcyclohexane is CCOP(=O)(/C=C1\CCCCC1C)OCC.
What is the InChIKey of (1E)-1-(diethoxyphosphorylmethylidene)-2-methylcyclohexane?
The InChIKey is LGRMLEZXHZMTRI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C12H23O3P/c1-4-14-16(13,15-5-2)10-12-9-7-6-8-11(12)3/h10-11H,4-9H2,1-3H3/b12-10+.
What are the key properties of (1E)-1-(diethoxyphosphorylmethylidene)-2-methylcyclohexane?
(1E)-1-(diethoxyphosphorylmethylidene)-2-methylcyclohexane has a molecular weight of 246.29 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(diethoxyphosphorylmethylidene)-2-methylcyclohexane is sourced from PubChem (CID 134895021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).