(4-chlorocyclohexa-1,3-dien-1-yl)methyl-diethoxyphosphane

C11H18ClO2P — CID 144582180

IUPAC(4-chlorocyclohexa-1,3-dien-1-yl)methyl-diethoxyphosphane
SMILESCCOP(CC1=CC=C(Cl)CC1)OCC
InChIInChI=1S/C11H18ClO2P/c1-3-13-15(14-4-2)9-10-5-7-11(12)8-6-10/h5,7H,3-4,6,8-9H2,1-2H3
InChIKeyLYTNAKZGAGZIHD-UHFFFAOYSA-N
MW248.69 g/mol
LogP4.21
Rot. Bonds6

About (4-chlorocyclohexa-1,3-dien-1-yl)methyl-diethoxyphosphane

(4-chlorocyclohexa-1,3-dien-1-yl)methyl-diethoxyphosphane (PubChem CID 144582180) has the molecular formula C11H18ClO2P and a molecular weight of 248.69 g/mol. Its IUPAC name is (4-chlorocyclohexa-1,3-dien-1-yl)methyl-diethoxyphosphane.

Molecular Properties

Compound Name(4-chlorocyclohexa-1,3-dien-1-yl)methyl-diethoxyphosphane
PubChem CID144582180
Molecular FormulaC11H18ClO2P
Molecular Weight248.69 g/mol
Exact Mass248.07
IUPAC Name(4-chlorocyclohexa-1,3-dien-1-yl)methyl-diethoxyphosphane
SMILESCCOP(CC1=CC=C(Cl)CC1)OCC
InChIInChI=1S/C11H18ClO2P/c1-3-13-15(14-4-2)9-10-5-7-11(12)8-6-10/h5,7H,3-4,6,8-9H2,1-2H3
InChIKeyLYTNAKZGAGZIHD-UHFFFAOYSA-N
XLogP4.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3,5-dimethyl-1-propoxy-2H-1lambda5-phosphinine 1-oxide
CID 372644
4-Butyl-6-(2-chloroethyl)-2-ethoxyoxaphosphinine
CID 140679275
(3Z)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene
CID 10515790
(3E)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene
CID 10659311
4-chloro-1-ethoxy-5-methyl-2H-1lambda5-phosphinine 1-oxide
CID 11106545
(1Z,3E)-2-chloro-1-dimethoxyphosphoryl-3-ethylpenta-1,3-diene
CID 12644829
(1Z,3E)-2-chloro-1-diethoxyphosphoryl-3-ethylpenta-1,3-diene
CID 12644830
(E)-4-[(Z)-1-chloro-2-dimethoxyphosphorylethenyl]hept-3-ene
CID 12644834
(E)-4-[(Z)-1-chloro-2-diethoxyphosphorylethenyl]hept-3-ene
CID 12644835
1-[(Z)-1-chloro-2-dimethoxyphosphorylethenyl]cyclohexene
CID 12672248
1-[(Z)-1-chloro-2-diethoxyphosphorylethenyl]cyclohexene
CID 12672249
1-[(Z)-1-chloro-2-di(propan-2-yloxy)phosphorylethenyl]cyclohexene
CID 12672251

Frequently Asked Questions

What is the IUPAC name of (4-chlorocyclohexa-1,3-dien-1-yl)methyl-diethoxyphosphane?
The IUPAC name of (4-chlorocyclohexa-1,3-dien-1-yl)methyl-diethoxyphosphane (CID 144582180) is (4-chlorocyclohexa-1,3-dien-1-yl)methyl-diethoxyphosphane.
What is the SMILES notation for (4-chlorocyclohexa-1,3-dien-1-yl)methyl-diethoxyphosphane?
The canonical SMILES for (4-chlorocyclohexa-1,3-dien-1-yl)methyl-diethoxyphosphane is CCOP(CC1=CC=C(Cl)CC1)OCC.
What is the InChIKey of (4-chlorocyclohexa-1,3-dien-1-yl)methyl-diethoxyphosphane?
The InChIKey is LYTNAKZGAGZIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClO2P/c1-3-13-15(14-4-2)9-10-5-7-11(12)8-6-10/h5,7H,3-4,6,8-9H2,1-2H3.
What are the key properties of (4-chlorocyclohexa-1,3-dien-1-yl)methyl-diethoxyphosphane?
(4-chlorocyclohexa-1,3-dien-1-yl)methyl-diethoxyphosphane has a molecular weight of 248.69 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorocyclohexa-1,3-dien-1-yl)methyl-diethoxyphosphane is sourced from PubChem (CID 144582180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).