2-[2-(2,6-dimethoxyphenyl)propan-2-yl]-5-methylcyclohexan-1-one

C18H26O3 — CID 116811049

IUPAC2-[2-(2,6-dimethoxyphenyl)propan-2-yl]-5-methylcyclohexan-1-one
SMILESCOc1cccc(OC)c1C(C)(C)C1CCC(C)CC1=O
InChIInChI=1S/C18H26O3/c1-12-9-10-13(14(19)11-12)18(2,3)17-15(20-4)7-6-8-16(17)21-5/h6-8,12-13H,9-11H2,1-5H3
InChIKeyDLDZZLGDRRRCRT-UHFFFAOYSA-N
MW290.40 g/mol
LogP3.99
Rot. Bonds4

About 2-[2-(2,6-dimethoxyphenyl)propan-2-yl]-5-methylcyclohexan-1-one

2-[2-(2,6-dimethoxyphenyl)propan-2-yl]-5-methylcyclohexan-1-one (PubChem CID 116811049) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 2-[2-(2,6-dimethoxyphenyl)propan-2-yl]-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-[2-(2,6-dimethoxyphenyl)propan-2-yl]-5-methylcyclohexan-1-one
PubChem CID116811049
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name2-[2-(2,6-dimethoxyphenyl)propan-2-yl]-5-methylcyclohexan-1-one
SMILESCOc1cccc(OC)c1C(C)(C)C1CCC(C)CC1=O
InChIInChI=1S/C18H26O3/c1-12-9-10-13(14(19)11-12)18(2,3)17-15(20-4)7-6-8-16(17)21-5/h6-8,12-13H,9-11H2,1-5H3
InChIKeyDLDZZLGDRRRCRT-UHFFFAOYSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethoxyphenyl)propan-2-yl]-5-methylcyclohexan-1-one?
The IUPAC name of 2-[2-(2,6-dimethoxyphenyl)propan-2-yl]-5-methylcyclohexan-1-one (CID 116811049) is 2-[2-(2,6-dimethoxyphenyl)propan-2-yl]-5-methylcyclohexan-1-one.
What is the SMILES notation for 2-[2-(2,6-dimethoxyphenyl)propan-2-yl]-5-methylcyclohexan-1-one?
The canonical SMILES for 2-[2-(2,6-dimethoxyphenyl)propan-2-yl]-5-methylcyclohexan-1-one is COc1cccc(OC)c1C(C)(C)C1CCC(C)CC1=O.
What is the InChIKey of 2-[2-(2,6-dimethoxyphenyl)propan-2-yl]-5-methylcyclohexan-1-one?
The InChIKey is DLDZZLGDRRRCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-12-9-10-13(14(19)11-12)18(2,3)17-15(20-4)7-6-8-16(17)21-5/h6-8,12-13H,9-11H2,1-5H3.
What are the key properties of 2-[2-(2,6-dimethoxyphenyl)propan-2-yl]-5-methylcyclohexan-1-one?
2-[2-(2,6-dimethoxyphenyl)propan-2-yl]-5-methylcyclohexan-1-one has a molecular weight of 290.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethoxyphenyl)propan-2-yl]-5-methylcyclohexan-1-one is sourced from PubChem (CID 116811049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).