dipotassium;1-bromo-3-chloropropane;4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one;hydride;4-(4-hydroxyphenyl)cyclohexan-1-one;methane;oxido formate

C32H45BrCl2K2O7 — CID 159569735

IUPACdipotassium;1-bromo-3-chloropropane;4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one;hydride;4-(4-hydroxyphenyl)cyclohexan-1-one;methane;oxido formate
SMILESC.ClCCCBr.O=C1CCC(c2ccc(O)cc2)CC1.O=C1CCC(c2ccc(OCCCCl)cc2)CC1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C15H19ClO2.C12H14O2.C3H6BrCl.CH2O3.CH4.2K.H/c16-10-1-11-18-15-8-4-13(5-9-15)12-2-6-14(17)7-3-12;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;4-2-1-3-5;2-1-4-3;;;;/h4-5,8-9,12H,1-3,6-7,10-11H2;1-2,5-6,10,13H,3-4,7-8H2;1-3H2;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1
InChIKeyHFJBKJODQZRSRT-UHFFFAOYSA-M
MW770.71 g/mol
LogP1.74
Rot. Bonds9

About dipotassium;1-bromo-3-chloropropane;4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one;hydride;4-(4-hydroxyphenyl)cyclohexan-1-one;methane;oxido formate

dipotassium;1-bromo-3-chloropropane;4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one;hydride;4-(4-hydroxyphenyl)cyclohexan-1-one;methane;oxido formate (PubChem CID 159569735) has the molecular formula C32H45BrCl2K2O7 and a molecular weight of 770.71 g/mol. Its IUPAC name is dipotassium;1-bromo-3-chloropropane;4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one;hydride;4-(4-hydroxyphenyl)cyclohexan-1-one;methane;oxido formate.

Molecular Properties

Compound Namedipotassium;1-bromo-3-chloropropane;4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one;hydride;4-(4-hydroxyphenyl)cyclohexan-1-one;methane;oxido formate
PubChem CID159569735
Molecular FormulaC32H45BrCl2K2O7
Molecular Weight770.71 g/mol
Exact Mass768.10
IUPAC Namedipotassium;1-bromo-3-chloropropane;4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one;hydride;4-(4-hydroxyphenyl)cyclohexan-1-one;methane;oxido formate
SMILESC.ClCCCBr.O=C1CCC(c2ccc(O)cc2)CC1.O=C1CCC(c2ccc(OCCCCl)cc2)CC1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C15H19ClO2.C12H14O2.C3H6BrCl.CH2O3.CH4.2K.H/c16-10-1-11-18-15-8-4-13(5-9-15)12-2-6-14(17)7-3-12;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;4-2-1-3-5;2-1-4-3;;;;/h4-5,8-9,12H,1-3,6-7,10-11H2;1-2,5-6,10,13H,3-4,7-8H2;1-3H2;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1
InChIKeyHFJBKJODQZRSRT-UHFFFAOYSA-M
XLogP1.74
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500770.71
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;1-bromo-3-chloropropane;4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one;hydride;4-(4-hydroxyphenyl)cyclohexan-1-one;methane;oxido formate?
The IUPAC name of dipotassium;1-bromo-3-chloropropane;4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one;hydride;4-(4-hydroxyphenyl)cyclohexan-1-one;methane;oxido formate (CID 159569735) is dipotassium;1-bromo-3-chloropropane;4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one;hydride;4-(4-hydroxyphenyl)cyclohexan-1-one;methane;oxido formate.
What is the SMILES notation for dipotassium;1-bromo-3-chloropropane;4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one;hydride;4-(4-hydroxyphenyl)cyclohexan-1-one;methane;oxido formate?
The canonical SMILES for dipotassium;1-bromo-3-chloropropane;4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one;hydride;4-(4-hydroxyphenyl)cyclohexan-1-one;methane;oxido formate is C.ClCCCBr.O=C1CCC(c2ccc(O)cc2)CC1.O=C1CCC(c2ccc(OCCCCl)cc2)CC1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;1-bromo-3-chloropropane;4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one;hydride;4-(4-hydroxyphenyl)cyclohexan-1-one;methane;oxido formate?
The InChIKey is HFJBKJODQZRSRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19ClO2.C12H14O2.C3H6BrCl.CH2O3.CH4.2K.H/c16-10-1-11-18-15-8-4-13(5-9-15)12-2-6-14(17)7-3-12;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;4-2-1-3-5;2-1-4-3;;;;/h4-5,8-9,12H,1-3,6-7,10-11H2;1-2,5-6,10,13H,3-4,7-8H2;1-3H2;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;1-bromo-3-chloropropane;4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one;hydride;4-(4-hydroxyphenyl)cyclohexan-1-one;methane;oxido formate?
dipotassium;1-bromo-3-chloropropane;4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one;hydride;4-(4-hydroxyphenyl)cyclohexan-1-one;methane;oxido formate has a molecular weight of 770.71 g/mol, XLogP of 1.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1-bromo-3-chloropropane;4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one;hydride;4-(4-hydroxyphenyl)cyclohexan-1-one;methane;oxido formate is sourced from PubChem (CID 159569735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).