cyclohexylmethanol;1-cyclohexyl-2-methylpropan-2-ol;ethylcyclohexane;iodomethylcyclohexane;methane;propan-2-one

C36H73IO3 — CID 158313623

IUPACcyclohexylmethanol;1-cyclohexyl-2-methylpropan-2-ol;ethylcyclohexane;iodomethylcyclohexane;methane;propan-2-one
SMILESC.CC(C)(O)CC1CCCCC1.CC(C)=O.CCC1CCCCC1.ICC1CCCCC1.OCC1CCCCC1
InChIInChI=1S/C10H20O.C8H16.C7H13I.C7H14O.C3H6O.CH4/c1-10(2,11)8-9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;2*8-6-7-4-2-1-3-5-7;1-3(2)4;/h9,11H,3-8H2,1-2H3;8H,2-7H2,1H3;7H,1-6H2;7-8H,1-6H2;1-2H3;1H4
InChIKeyGNZCRTUCASYWQK-UHFFFAOYSA-N
MW680.88 g/mol
LogP11.50
Rot. Bonds5

About cyclohexylmethanol;1-cyclohexyl-2-methylpropan-2-ol;ethylcyclohexane;iodomethylcyclohexane;methane;propan-2-one

cyclohexylmethanol;1-cyclohexyl-2-methylpropan-2-ol;ethylcyclohexane;iodomethylcyclohexane;methane;propan-2-one (PubChem CID 158313623) has the molecular formula C36H73IO3 and a molecular weight of 680.88 g/mol. Its IUPAC name is cyclohexylmethanol;1-cyclohexyl-2-methylpropan-2-ol;ethylcyclohexane;iodomethylcyclohexane;methane;propan-2-one.

Molecular Properties

Compound Namecyclohexylmethanol;1-cyclohexyl-2-methylpropan-2-ol;ethylcyclohexane;iodomethylcyclohexane;methane;propan-2-one
PubChem CID158313623
Molecular FormulaC36H73IO3
Molecular Weight680.88 g/mol
Exact Mass680.46
IUPAC Namecyclohexylmethanol;1-cyclohexyl-2-methylpropan-2-ol;ethylcyclohexane;iodomethylcyclohexane;methane;propan-2-one
SMILESC.CC(C)(O)CC1CCCCC1.CC(C)=O.CCC1CCCCC1.ICC1CCCCC1.OCC1CCCCC1
InChIInChI=1S/C10H20O.C8H16.C7H13I.C7H14O.C3H6O.CH4/c1-10(2,11)8-9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;2*8-6-7-4-2-1-3-5-7;1-3(2)4;/h9,11H,3-8H2,1-2H3;8H,2-7H2,1H3;7H,1-6H2;7-8H,1-6H2;1-2H3;1H4
InChIKeyGNZCRTUCASYWQK-UHFFFAOYSA-N
XLogP11.50
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.88
LogP ≤ 511.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethanol;1-cyclohexyl-2-methylpropan-2-ol;ethylcyclohexane;iodomethylcyclohexane;methane;propan-2-one?
The IUPAC name of cyclohexylmethanol;1-cyclohexyl-2-methylpropan-2-ol;ethylcyclohexane;iodomethylcyclohexane;methane;propan-2-one (CID 158313623) is cyclohexylmethanol;1-cyclohexyl-2-methylpropan-2-ol;ethylcyclohexane;iodomethylcyclohexane;methane;propan-2-one.
What is the SMILES notation for cyclohexylmethanol;1-cyclohexyl-2-methylpropan-2-ol;ethylcyclohexane;iodomethylcyclohexane;methane;propan-2-one?
The canonical SMILES for cyclohexylmethanol;1-cyclohexyl-2-methylpropan-2-ol;ethylcyclohexane;iodomethylcyclohexane;methane;propan-2-one is C.CC(C)(O)CC1CCCCC1.CC(C)=O.CCC1CCCCC1.ICC1CCCCC1.OCC1CCCCC1.
What is the InChIKey of cyclohexylmethanol;1-cyclohexyl-2-methylpropan-2-ol;ethylcyclohexane;iodomethylcyclohexane;methane;propan-2-one?
The InChIKey is GNZCRTUCASYWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O.C8H16.C7H13I.C7H14O.C3H6O.CH4/c1-10(2,11)8-9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;2*8-6-7-4-2-1-3-5-7;1-3(2)4;/h9,11H,3-8H2,1-2H3;8H,2-7H2,1H3;7H,1-6H2;7-8H,1-6H2;1-2H3;1H4.
What are the key properties of cyclohexylmethanol;1-cyclohexyl-2-methylpropan-2-ol;ethylcyclohexane;iodomethylcyclohexane;methane;propan-2-one?
cyclohexylmethanol;1-cyclohexyl-2-methylpropan-2-ol;ethylcyclohexane;iodomethylcyclohexane;methane;propan-2-one has a molecular weight of 680.88 g/mol, XLogP of 11.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethanol;1-cyclohexyl-2-methylpropan-2-ol;ethylcyclohexane;iodomethylcyclohexane;methane;propan-2-one is sourced from PubChem (CID 158313623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).