(1-bromo-4-cyclohexyl-2-oxobutyl) dimethyl phosphate

C12H22BrO5P — CID 88778223

IUPAC(1-bromo-4-cyclohexyl-2-oxobutyl) dimethyl phosphate
SMILESCOP(=O)(OC)OC(Br)C(=O)CCC1CCCCC1
InChIInChI=1S/C12H22BrO5P/c1-16-19(15,17-2)18-12(13)11(14)9-8-10-6-4-3-5-7-10/h10,12H,3-9H2,1-2H3
InChIKeyOPGSUNYXDHQYKT-UHFFFAOYSA-N
MW357.18 g/mol
LogP4.05
Rot. Bonds8

About (1-bromo-4-cyclohexyl-2-oxobutyl) dimethyl phosphate

(1-bromo-4-cyclohexyl-2-oxobutyl) dimethyl phosphate (PubChem CID 88778223) has the molecular formula C12H22BrO5P and a molecular weight of 357.18 g/mol. Its IUPAC name is (1-bromo-4-cyclohexyl-2-oxobutyl) dimethyl phosphate.

Molecular Properties

Compound Name(1-bromo-4-cyclohexyl-2-oxobutyl) dimethyl phosphate
PubChem CID88778223
Molecular FormulaC12H22BrO5P
Molecular Weight357.18 g/mol
Exact Mass356.04
IUPAC Name(1-bromo-4-cyclohexyl-2-oxobutyl) dimethyl phosphate
SMILESCOP(=O)(OC)OC(Br)C(=O)CCC1CCCCC1
InChIInChI=1S/C12H22BrO5P/c1-16-19(15,17-2)18-12(13)11(14)9-8-10-6-4-3-5-7-10/h10,12H,3-9H2,1-2H3
InChIKeyOPGSUNYXDHQYKT-UHFFFAOYSA-N
XLogP4.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-bromo-4-cyclohexyl-2-oxobutyl) dimethyl phosphate?
The IUPAC name of (1-bromo-4-cyclohexyl-2-oxobutyl) dimethyl phosphate (CID 88778223) is (1-bromo-4-cyclohexyl-2-oxobutyl) dimethyl phosphate.
What is the SMILES notation for (1-bromo-4-cyclohexyl-2-oxobutyl) dimethyl phosphate?
The canonical SMILES for (1-bromo-4-cyclohexyl-2-oxobutyl) dimethyl phosphate is COP(=O)(OC)OC(Br)C(=O)CCC1CCCCC1.
What is the InChIKey of (1-bromo-4-cyclohexyl-2-oxobutyl) dimethyl phosphate?
The InChIKey is OPGSUNYXDHQYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrO5P/c1-16-19(15,17-2)18-12(13)11(14)9-8-10-6-4-3-5-7-10/h10,12H,3-9H2,1-2H3.
What are the key properties of (1-bromo-4-cyclohexyl-2-oxobutyl) dimethyl phosphate?
(1-bromo-4-cyclohexyl-2-oxobutyl) dimethyl phosphate has a molecular weight of 357.18 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-4-cyclohexyl-2-oxobutyl) dimethyl phosphate is sourced from PubChem (CID 88778223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).