4-[bis(2-chloroethoxy)phosphoryl]-1,2-dimethylcyclohexene

C12H21Cl2O3P — CID 16751636

IUPAC4-[bis(2-chloroethoxy)phosphoryl]-1,2-dimethylcyclohexene
SMILESCC1=C(C)CC(P(=O)(OCCCl)OCCCl)CC1
InChIInChI=1S/C12H21Cl2O3P/c1-10-3-4-12(9-11(10)2)18(15,16-7-5-13)17-8-6-14/h12H,3-9H2,1-2H3
InChIKeyTZUQCFPKUZMGPB-UHFFFAOYSA-N
MW315.18 g/mol
LogP4.58
Rot. Bonds7

About 4-[bis(2-chloroethoxy)phosphoryl]-1,2-dimethylcyclohexene

4-[bis(2-chloroethoxy)phosphoryl]-1,2-dimethylcyclohexene (PubChem CID 16751636) has the molecular formula C12H21Cl2O3P and a molecular weight of 315.18 g/mol. Its IUPAC name is 4-[bis(2-chloroethoxy)phosphoryl]-1,2-dimethylcyclohexene.

Molecular Properties

Compound Name4-[bis(2-chloroethoxy)phosphoryl]-1,2-dimethylcyclohexene
PubChem CID16751636
Molecular FormulaC12H21Cl2O3P
Molecular Weight315.18 g/mol
Exact Mass314.06
IUPAC Name4-[bis(2-chloroethoxy)phosphoryl]-1,2-dimethylcyclohexene
SMILESCC1=C(C)CC(P(=O)(OCCCl)OCCCl)CC1
InChIInChI=1S/C12H21Cl2O3P/c1-10-3-4-12(9-11(10)2)18(15,16-7-5-13)17-8-6-14/h12H,3-9H2,1-2H3
InChIKeyTZUQCFPKUZMGPB-UHFFFAOYSA-N
XLogP4.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Diethoxyphosphorylmethyl)-2-methylcyclohexene
CID 134894958

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-chloroethoxy)phosphoryl]-1,2-dimethylcyclohexene?
The IUPAC name of 4-[bis(2-chloroethoxy)phosphoryl]-1,2-dimethylcyclohexene (CID 16751636) is 4-[bis(2-chloroethoxy)phosphoryl]-1,2-dimethylcyclohexene.
What is the SMILES notation for 4-[bis(2-chloroethoxy)phosphoryl]-1,2-dimethylcyclohexene?
The canonical SMILES for 4-[bis(2-chloroethoxy)phosphoryl]-1,2-dimethylcyclohexene is CC1=C(C)CC(P(=O)(OCCCl)OCCCl)CC1.
What is the InChIKey of 4-[bis(2-chloroethoxy)phosphoryl]-1,2-dimethylcyclohexene?
The InChIKey is TZUQCFPKUZMGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21Cl2O3P/c1-10-3-4-12(9-11(10)2)18(15,16-7-5-13)17-8-6-14/h12H,3-9H2,1-2H3.
What are the key properties of 4-[bis(2-chloroethoxy)phosphoryl]-1,2-dimethylcyclohexene?
4-[bis(2-chloroethoxy)phosphoryl]-1,2-dimethylcyclohexene has a molecular weight of 315.18 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-chloroethoxy)phosphoryl]-1,2-dimethylcyclohexene is sourced from PubChem (CID 16751636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).