3-[2-methoxy-4-(2-methyl-6-phenoxyhexan-2-yl)phenyl]cyclohexan-1-one

C26H34O3 — CID 90375782

IUPAC3-[2-methoxy-4-(2-methyl-6-phenoxyhexan-2-yl)phenyl]cyclohexan-1-one
SMILESCOc1cc(C(C)(C)CCCCOc2ccccc2)ccc1C1CCCC(=O)C1
InChIInChI=1S/C26H34O3/c1-26(2,16-7-8-17-29-23-12-5-4-6-13-23)21-14-15-24(25(19-21)28-3)20-10-9-11-22(27)18-20/h4-6,12-15,19-20H,7-11,16-18H2,1-3H3
InChIKeyMPKIHGDYONEOIS-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.45
Rot. Bonds9

About 3-[2-methoxy-4-(2-methyl-6-phenoxyhexan-2-yl)phenyl]cyclohexan-1-one

3-[2-methoxy-4-(2-methyl-6-phenoxyhexan-2-yl)phenyl]cyclohexan-1-one (PubChem CID 90375782) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is 3-[2-methoxy-4-(2-methyl-6-phenoxyhexan-2-yl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[2-methoxy-4-(2-methyl-6-phenoxyhexan-2-yl)phenyl]cyclohexan-1-one
PubChem CID90375782
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Name3-[2-methoxy-4-(2-methyl-6-phenoxyhexan-2-yl)phenyl]cyclohexan-1-one
SMILESCOc1cc(C(C)(C)CCCCOc2ccccc2)ccc1C1CCCC(=O)C1
InChIInChI=1S/C26H34O3/c1-26(2,16-7-8-17-29-23-12-5-4-6-13-23)21-14-15-24(25(19-21)28-3)20-10-9-11-22(27)18-20/h4-6,12-15,19-20H,7-11,16-18H2,1-3H3
InChIKeyMPKIHGDYONEOIS-UHFFFAOYSA-N
XLogP6.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-4-(2-methyl-6-phenoxyhexan-2-yl)phenyl]cyclohexan-1-one?
The IUPAC name of 3-[2-methoxy-4-(2-methyl-6-phenoxyhexan-2-yl)phenyl]cyclohexan-1-one (CID 90375782) is 3-[2-methoxy-4-(2-methyl-6-phenoxyhexan-2-yl)phenyl]cyclohexan-1-one.
What is the SMILES notation for 3-[2-methoxy-4-(2-methyl-6-phenoxyhexan-2-yl)phenyl]cyclohexan-1-one?
The canonical SMILES for 3-[2-methoxy-4-(2-methyl-6-phenoxyhexan-2-yl)phenyl]cyclohexan-1-one is COc1cc(C(C)(C)CCCCOc2ccccc2)ccc1C1CCCC(=O)C1.
What is the InChIKey of 3-[2-methoxy-4-(2-methyl-6-phenoxyhexan-2-yl)phenyl]cyclohexan-1-one?
The InChIKey is MPKIHGDYONEOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O3/c1-26(2,16-7-8-17-29-23-12-5-4-6-13-23)21-14-15-24(25(19-21)28-3)20-10-9-11-22(27)18-20/h4-6,12-15,19-20H,7-11,16-18H2,1-3H3.
What are the key properties of 3-[2-methoxy-4-(2-methyl-6-phenoxyhexan-2-yl)phenyl]cyclohexan-1-one?
3-[2-methoxy-4-(2-methyl-6-phenoxyhexan-2-yl)phenyl]cyclohexan-1-one has a molecular weight of 394.56 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-4-(2-methyl-6-phenoxyhexan-2-yl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 90375782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).