(3E)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene

C11H18ClO3P — CID 10659311

IUPAC(3E)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene
SMILESCCOP(=O)(/C=C1/C=C(Cl)CCC1)OCC
InChIInChI=1S/C11H18ClO3P/c1-3-14-16(13,15-4-2)9-10-6-5-7-11(12)8-10/h8-9H,3-7H2,1-2H3/b10-9+
InChIKeyUDXSHZJZXUEZAH-MDZDMXLPSA-N
MW264.69 g/mol
LogP4.44
Rot. Bonds5

About (3E)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene

(3E)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene (PubChem CID 10659311) has the molecular formula C11H18ClO3P and a molecular weight of 264.69 g/mol. Its IUPAC name is (3E)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene.

Molecular Properties

Compound Name(3E)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene
PubChem CID10659311
Molecular FormulaC11H18ClO3P
Molecular Weight264.69 g/mol
Exact Mass264.07
IUPAC Name(3E)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene
SMILESCCOP(=O)(/C=C1/C=C(Cl)CCC1)OCC
InChIInChI=1S/C11H18ClO3P/c1-3-14-16(13,15-4-2)9-10-6-5-7-11(12)8-10/h8-9H,3-7H2,1-2H3/b10-9+
InChIKeyUDXSHZJZXUEZAH-MDZDMXLPSA-N
XLogP4.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.69
LogP ≤ 54.44
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

4-chloro-1-ethoxy-3,5-dimethyl-2H-1lambda5-phosphinine 1-oxide
CID 372643
4-chloro-3,5-dimethyl-1-propoxy-2H-1lambda5-phosphinine 1-oxide
CID 372644
[(E)-2-chloro-3-cyclohexylideneprop-1-enyl] diethyl phosphate
CID 57522998
[(Z)-2-chloro-3-cyclohexylideneprop-1-enyl] diethyl phosphate
CID 102486547
1-[(Z)-1-diethoxyphosphorylbut-1-en-2-yl]cyclohexene
CID 134996636
(E,6E)-1-chloro-6-(diethoxyphosphorylmethylidene)undec-4-ene
CID 11209910
1-[(E)-2-diethoxyphosphoryl-vinyl]-cyclohexene
CID 11356967
2-Ethoxy-4-n-butyl-6-3-chlorpropyl-1,2-oxaphosphorin 2-oxide
CID 90019362
1-[(E)-3-diethoxyphosphorylprop-1-enyl]cyclohexa-1,3-diene
CID 129288109
4-Butyl-6-(2-chloroethyl)-2-ethoxyoxaphosphinine
CID 140679275
(4-Chlorocyclohexa-1,3-dien-1-yl)methyl-diethoxyphosphane
CID 144582180
(3Z)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene
CID 10515790

Frequently Asked Questions

What is the IUPAC name of (3E)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene?
The IUPAC name of (3E)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene (CID 10659311) is (3E)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene.
What is the SMILES notation for (3E)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene?
The canonical SMILES for (3E)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene is CCOP(=O)(/C=C1/C=C(Cl)CCC1)OCC.
What is the InChIKey of (3E)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene?
The InChIKey is UDXSHZJZXUEZAH-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H18ClO3P/c1-3-14-16(13,15-4-2)9-10-6-5-7-11(12)8-10/h8-9H,3-7H2,1-2H3/b10-9+.
What are the key properties of (3E)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene?
(3E)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene has a molecular weight of 264.69 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene is sourced from PubChem (CID 10659311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).