dipotassium;2-chlorocyclohexan-1-one;hydride;oxido formate;4-phenylmethoxyphenol;2-(4-phenylmethoxyphenoxy)cyclohexan-1-ol;bis(2-(4-phenylmethoxyphenoxy)cyclohexan-1-one)

C77H85ClK2O15 — CID 158657302

IUPACdipotassium;2-chlorocyclohexan-1-one;hydride;oxido formate;4-phenylmethoxyphenol;2-(4-phenylmethoxyphenoxy)cyclohexan-1-ol;bis(2-(4-phenylmethoxyphenoxy)cyclohexan-1-one)
SMILESO=C1CCCCC1Cl.O=C1CCCCC1Oc1ccc(OCc2ccccc2)cc1.O=C1CCCCC1Oc1ccc(OCc2ccccc2)cc1.O=CO[O-].OC1CCCCC1Oc1ccc(OCc2ccccc2)cc1.Oc1ccc(OCc2ccccc2)cc1.[H-].[K+].[K+]
InChIInChI=1S/C19H22O3.2C19H20O3.C13H12O2.C6H9ClO.CH2O3.2K.H/c3*20-18-8-4-5-9-19(18)22-17-12-10-16(11-13-17)21-14-15-6-2-1-3-7-15;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;7-5-3-1-2-4-6(5)8;2-1-4-3;;;/h1-3,6-7,10-13,18-20H,4-5,8-9,14H2;2*1-3,6-7,10-13,19H,4-5,8-9,14H2;1-9,14H,10H2;5H,1-4H2;1,3H;;;/q;;;;;;2*+1;-1/p-1
InChIKeyQDUSTMJCNOLJJL-UHFFFAOYSA-M
MW1364.16 g/mol
LogP9.52
Rot. Bonds19

About dipotassium;2-chlorocyclohexan-1-one;hydride;oxido formate;4-phenylmethoxyphenol;2-(4-phenylmethoxyphenoxy)cyclohexan-1-ol;bis(2-(4-phenylmethoxyphenoxy)cyclohexan-1-one)

dipotassium;2-chlorocyclohexan-1-one;hydride;oxido formate;4-phenylmethoxyphenol;2-(4-phenylmethoxyphenoxy)cyclohexan-1-ol;bis(2-(4-phenylmethoxyphenoxy)cyclohexan-1-one) (PubChem CID 158657302) has the molecular formula C77H85ClK2O15 and a molecular weight of 1364.16 g/mol. Its IUPAC name is dipotassium;2-chlorocyclohexan-1-one;hydride;oxido formate;4-phenylmethoxyphenol;2-(4-phenylmethoxyphenoxy)cyclohexan-1-ol;bis(2-(4-phenylmethoxyphenoxy)cyclohexan-1-one).

Molecular Properties

Compound Namedipotassium;2-chlorocyclohexan-1-one;hydride;oxido formate;4-phenylmethoxyphenol;2-(4-phenylmethoxyphenoxy)cyclohexan-1-ol;bis(2-(4-phenylmethoxyphenoxy)cyclohexan-1-one)
PubChem CID158657302
Molecular FormulaC77H85ClK2O15
Molecular Weight1364.16 g/mol
Exact Mass1362.49
IUPAC Namedipotassium;2-chlorocyclohexan-1-one;hydride;oxido formate;4-phenylmethoxyphenol;2-(4-phenylmethoxyphenoxy)cyclohexan-1-ol;bis(2-(4-phenylmethoxyphenoxy)cyclohexan-1-one)
SMILESO=C1CCCCC1Cl.O=C1CCCCC1Oc1ccc(OCc2ccccc2)cc1.O=C1CCCCC1Oc1ccc(OCc2ccccc2)cc1.O=CO[O-].OC1CCCCC1Oc1ccc(OCc2ccccc2)cc1.Oc1ccc(OCc2ccccc2)cc1.[H-].[K+].[K+]
InChIInChI=1S/C19H22O3.2C19H20O3.C13H12O2.C6H9ClO.CH2O3.2K.H/c3*20-18-8-4-5-9-19(18)22-17-12-10-16(11-13-17)21-14-15-6-2-1-3-7-15;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;7-5-3-1-2-4-6(5)8;2-1-4-3;;;/h1-3,6-7,10-13,18-20H,4-5,8-9,14H2;2*1-3,6-7,10-13,19H,4-5,8-9,14H2;1-9,14H,10H2;5H,1-4H2;1,3H;;;/q;;;;;;2*+1;-1/p-1
InChIKeyQDUSTMJCNOLJJL-UHFFFAOYSA-M
XLogP9.52
TPSA205.64 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001364.16
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

Analyze dipotassium;2-chlorocyclohexan-1-one;hydride;oxido formate;4-phenylmethoxyphenol;2-(4-phenylmethoxyphenoxy)cyclohexan-1-ol;bis(2-(4-phenylmethoxyphenoxy)cyclohexan-1-one) with MolForge

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Related Compounds

2-(4-hydroxyphenoxy)cyclohexan-1-one
CID 145148348
2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one
CID 21245993
2-(4-methylphenoxy)cyclohexan-1-one
CID 10965621
cis-(1R,2S)-2-phenylmethoxycyclohexan-1-ol
CID 10262402
4-[cyclooctylidene-(4-phenylmethoxyphenyl)methyl]phenol
CID 69163901
2-(4-phenylmethoxyphenoxy)oxane
CID 11076959
[(1R)-2-oxocyclohexyl] 2-(4-benzoylphenoxy)acetate
CID 7839651
4-[(4-cyclopentyloxyphenyl)methoxy]benzaldehyde
CID 87614482
trans-(1S,2S)-2-(4-phenoxyphenoxy)cyclopentan-1-ol
CID 102735416
4-(2-hydroxycyclopentyl)oxybenzaldehyde
CID 60886464
N-benzyl-2-phenoxycyclohexan-1-imine oxide
CID 177479166
2-[4-(2-aminoethyl)phenoxy]cyclohexan-1-ol
CID 106940161

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-chlorocyclohexan-1-one;hydride;oxido formate;4-phenylmethoxyphenol;2-(4-phenylmethoxyphenoxy)cyclohexan-1-ol;bis(2-(4-phenylmethoxyphenoxy)cyclohexan-1-one)?
The IUPAC name of dipotassium;2-chlorocyclohexan-1-one;hydride;oxido formate;4-phenylmethoxyphenol;2-(4-phenylmethoxyphenoxy)cyclohexan-1-ol;bis(2-(4-phenylmethoxyphenoxy)cyclohexan-1-one) (CID 158657302) is dipotassium;2-chlorocyclohexan-1-one;hydride;oxido formate;4-phenylmethoxyphenol;2-(4-phenylmethoxyphenoxy)cyclohexan-1-ol;bis(2-(4-phenylmethoxyphenoxy)cyclohexan-1-one).
What is the SMILES notation for dipotassium;2-chlorocyclohexan-1-one;hydride;oxido formate;4-phenylmethoxyphenol;2-(4-phenylmethoxyphenoxy)cyclohexan-1-ol;bis(2-(4-phenylmethoxyphenoxy)cyclohexan-1-one)?
The canonical SMILES for dipotassium;2-chlorocyclohexan-1-one;hydride;oxido formate;4-phenylmethoxyphenol;2-(4-phenylmethoxyphenoxy)cyclohexan-1-ol;bis(2-(4-phenylmethoxyphenoxy)cyclohexan-1-one) is O=C1CCCCC1Cl.O=C1CCCCC1Oc1ccc(OCc2ccccc2)cc1.O=C1CCCCC1Oc1ccc(OCc2ccccc2)cc1.O=CO[O-].OC1CCCCC1Oc1ccc(OCc2ccccc2)cc1.Oc1ccc(OCc2ccccc2)cc1.[H-].[K+].[K+].
What is the InChIKey of dipotassium;2-chlorocyclohexan-1-one;hydride;oxido formate;4-phenylmethoxyphenol;2-(4-phenylmethoxyphenoxy)cyclohexan-1-ol;bis(2-(4-phenylmethoxyphenoxy)cyclohexan-1-one)?
The InChIKey is QDUSTMJCNOLJJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22O3.2C19H20O3.C13H12O2.C6H9ClO.CH2O3.2K.H/c3*20-18-8-4-5-9-19(18)22-17-12-10-16(11-13-17)21-14-15-6-2-1-3-7-15;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;7-5-3-1-2-4-6(5)8;2-1-4-3;;;/h1-3,6-7,10-13,18-20H,4-5,8-9,14H2;2*1-3,6-7,10-13,19H,4-5,8-9,14H2;1-9,14H,10H2;5H,1-4H2;1,3H;;;/q;;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;2-chlorocyclohexan-1-one;hydride;oxido formate;4-phenylmethoxyphenol;2-(4-phenylmethoxyphenoxy)cyclohexan-1-ol;bis(2-(4-phenylmethoxyphenoxy)cyclohexan-1-one)?
dipotassium;2-chlorocyclohexan-1-one;hydride;oxido formate;4-phenylmethoxyphenol;2-(4-phenylmethoxyphenoxy)cyclohexan-1-ol;bis(2-(4-phenylmethoxyphenoxy)cyclohexan-1-one) has a molecular weight of 1364.16 g/mol, XLogP of 9.52, 19 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-chlorocyclohexan-1-one;hydride;oxido formate;4-phenylmethoxyphenol;2-(4-phenylmethoxyphenoxy)cyclohexan-1-ol;bis(2-(4-phenylmethoxyphenoxy)cyclohexan-1-one) is sourced from PubChem (CID 158657302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).