1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one

C22H28O3 — CID 145337501

IUPAC1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
SMILESCOc1cccc(C)c1.COc1cccc(CC2CCCCC2=O)c1
InChIInChI=1S/C14H18O2.C8H10O/c1-16-13-7-4-5-11(10-13)9-12-6-2-3-8-14(12)15;1-7-4-3-5-8(6-7)9-2/h4-5,7,10,12H,2-3,6,8-9H2,1H3;3-6H,1-2H3
InChIKeyYGYIWQKUPFNJEW-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.00
Rot. Bonds4

About 1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one

1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one (PubChem CID 145337501) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
PubChem CID145337501
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
SMILESCOc1cccc(C)c1.COc1cccc(CC2CCCCC2=O)c1
InChIInChI=1S/C14H18O2.C8H10O/c1-16-13-7-4-5-11(10-13)9-12-6-2-3-8-14(12)15;1-7-4-3-5-8(6-7)9-2/h4-5,7,10,12H,2-3,6,8-9H2,1H3;3-6H,1-2H3
InChIKeyYGYIWQKUPFNJEW-UHFFFAOYSA-N
XLogP5.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
CID 57106440
2-[(3-methylphenyl)methyl]cyclohexan-1-one
CID 15472354
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexan-1-one
CID 62614928
2-[(4-methoxyphenyl)methyl]cyclopentan-1-one
CID 11790327
2-[(4-methylphenyl)methyl]cyclopentan-1-one
CID 18714737
2-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]cyclohexan-1-one
CID 82185908
3-[(3-methylphenyl)methyl]azepan-2-one
CID 104679648
2-[(3-methoxy-N-methylanilino)methyl]cyclopentan-1-one
CID 62611884
2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]cyclopentan-1-one
CID 79577406
methane;4-[(3-methylphenoxy)methyl]cyclohexan-1-ol;2-[(3-methylphenoxy)methyl]cyclohexan-1-one;4-[(3-methylphenoxy)methyl]cyclohexan-1-one
CID 158421238
(2R,3aR,5R,6aR)-5-[(3-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 101474976
(4aR,5R,8aR)-5-hydroxy-5-[2-(3-methoxyphenyl)ethyl]-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-one
CID 125180728

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one?
The IUPAC name of 1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one (CID 145337501) is 1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one.
What is the SMILES notation for 1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one?
The canonical SMILES for 1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one is COc1cccc(C)c1.COc1cccc(CC2CCCCC2=O)c1.
What is the InChIKey of 1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one?
The InChIKey is YGYIWQKUPFNJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2.C8H10O/c1-16-13-7-4-5-11(10-13)9-12-6-2-3-8-14(12)15;1-7-4-3-5-8(6-7)9-2/h4-5,7,10,12H,2-3,6,8-9H2,1H3;3-6H,1-2H3.
What are the key properties of 1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one?
1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one has a molecular weight of 340.46 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 145337501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).