cyclohexanone;1-(1-hydroxycyclohexyl)ethanone;1-(1-hydroxy-3-methylcyclohexyl)ethanone;iodomethane;3-methylcyclohexan-1-one;2-oxopropanoate

C34H57IO9 — CID 159769193

IUPACcyclohexanone;1-(1-hydroxycyclohexyl)ethanone;1-(1-hydroxy-3-methylcyclohexyl)ethanone;iodomethane;3-methylcyclohexan-1-one;2-oxopropanoate
SMILESCC(=O)C1(O)CCCC(C)C1.CC(=O)C1(O)CCCCC1.CC1CCCC(=O)C1.CI.O=C1CCCCC1.[CH2+]C(=O)C(=O)[O-]
InChIInChI=1S/C9H16O2.C8H14O2.C7H12O.C6H10O.C3H2O3.CH3I/c1-7-4-3-5-9(11,6-7)8(2)10;1-7(9)8(10)5-3-2-4-6-8;1-6-3-2-4-7(8)5-6;7-6-4-2-1-3-5-6;1-2(4)3(5)6;1-2/h7,11H,3-6H2,1-2H3;10H,2-6H2,1H3;6H,2-5H2,1H3;1-5H2;1H2;1H3
InChIKeyNFWXWKOGLQISTL-UHFFFAOYSA-N
MW736.72 g/mol
LogP5.26
Rot. Bonds3

About cyclohexanone;1-(1-hydroxycyclohexyl)ethanone;1-(1-hydroxy-3-methylcyclohexyl)ethanone;iodomethane;3-methylcyclohexan-1-one;2-oxopropanoate

cyclohexanone;1-(1-hydroxycyclohexyl)ethanone;1-(1-hydroxy-3-methylcyclohexyl)ethanone;iodomethane;3-methylcyclohexan-1-one;2-oxopropanoate (PubChem CID 159769193) has the molecular formula C34H57IO9 and a molecular weight of 736.72 g/mol. Its IUPAC name is cyclohexanone;1-(1-hydroxycyclohexyl)ethanone;1-(1-hydroxy-3-methylcyclohexyl)ethanone;iodomethane;3-methylcyclohexan-1-one;2-oxopropanoate.

Molecular Properties

Compound Namecyclohexanone;1-(1-hydroxycyclohexyl)ethanone;1-(1-hydroxy-3-methylcyclohexyl)ethanone;iodomethane;3-methylcyclohexan-1-one;2-oxopropanoate
PubChem CID159769193
Molecular FormulaC34H57IO9
Molecular Weight736.72 g/mol
Exact Mass736.30
IUPAC Namecyclohexanone;1-(1-hydroxycyclohexyl)ethanone;1-(1-hydroxy-3-methylcyclohexyl)ethanone;iodomethane;3-methylcyclohexan-1-one;2-oxopropanoate
SMILESCC(=O)C1(O)CCCC(C)C1.CC(=O)C1(O)CCCCC1.CC1CCCC(=O)C1.CI.O=C1CCCCC1.[CH2+]C(=O)C(=O)[O-]
InChIInChI=1S/C9H16O2.C8H14O2.C7H12O.C6H10O.C3H2O3.CH3I/c1-7-4-3-5-9(11,6-7)8(2)10;1-7(9)8(10)5-3-2-4-6-8;1-6-3-2-4-7(8)5-6;7-6-4-2-1-3-5-6;1-2(4)3(5)6;1-2/h7,11H,3-6H2,1-2H3;10H,2-6H2,1H3;6H,2-5H2,1H3;1-5H2;1H2;1H3
InChIKeyNFWXWKOGLQISTL-UHFFFAOYSA-N
XLogP5.26
TPSA165.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.72
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexanone;1-(1-hydroxycyclohexyl)ethanone;1-(1-hydroxy-3-methylcyclohexyl)ethanone;iodomethane;3-methylcyclohexan-1-one;2-oxopropanoate?
The IUPAC name of cyclohexanone;1-(1-hydroxycyclohexyl)ethanone;1-(1-hydroxy-3-methylcyclohexyl)ethanone;iodomethane;3-methylcyclohexan-1-one;2-oxopropanoate (CID 159769193) is cyclohexanone;1-(1-hydroxycyclohexyl)ethanone;1-(1-hydroxy-3-methylcyclohexyl)ethanone;iodomethane;3-methylcyclohexan-1-one;2-oxopropanoate.
What is the SMILES notation for cyclohexanone;1-(1-hydroxycyclohexyl)ethanone;1-(1-hydroxy-3-methylcyclohexyl)ethanone;iodomethane;3-methylcyclohexan-1-one;2-oxopropanoate?
The canonical SMILES for cyclohexanone;1-(1-hydroxycyclohexyl)ethanone;1-(1-hydroxy-3-methylcyclohexyl)ethanone;iodomethane;3-methylcyclohexan-1-one;2-oxopropanoate is CC(=O)C1(O)CCCC(C)C1.CC(=O)C1(O)CCCCC1.CC1CCCC(=O)C1.CI.O=C1CCCCC1.[CH2+]C(=O)C(=O)[O-].
What is the InChIKey of cyclohexanone;1-(1-hydroxycyclohexyl)ethanone;1-(1-hydroxy-3-methylcyclohexyl)ethanone;iodomethane;3-methylcyclohexan-1-one;2-oxopropanoate?
The InChIKey is NFWXWKOGLQISTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C8H14O2.C7H12O.C6H10O.C3H2O3.CH3I/c1-7-4-3-5-9(11,6-7)8(2)10;1-7(9)8(10)5-3-2-4-6-8;1-6-3-2-4-7(8)5-6;7-6-4-2-1-3-5-6;1-2(4)3(5)6;1-2/h7,11H,3-6H2,1-2H3;10H,2-6H2,1H3;6H,2-5H2,1H3;1-5H2;1H2;1H3.
What are the key properties of cyclohexanone;1-(1-hydroxycyclohexyl)ethanone;1-(1-hydroxy-3-methylcyclohexyl)ethanone;iodomethane;3-methylcyclohexan-1-one;2-oxopropanoate?
cyclohexanone;1-(1-hydroxycyclohexyl)ethanone;1-(1-hydroxy-3-methylcyclohexyl)ethanone;iodomethane;3-methylcyclohexan-1-one;2-oxopropanoate has a molecular weight of 736.72 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanone;1-(1-hydroxycyclohexyl)ethanone;1-(1-hydroxy-3-methylcyclohexyl)ethanone;iodomethane;3-methylcyclohexan-1-one;2-oxopropanoate is sourced from PubChem (CID 159769193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).