1-methyl-3-[1-[2-(3-methylphenyl)butoxy]butan-2-yl]benzene

C22H30O — CID 139620258

IUPAC1-methyl-3-[1-[2-(3-methylphenyl)butoxy]butan-2-yl]benzene
SMILESCCC(COCC(CC)c1cccc(C)c1)c1cccc(C)c1
InChIInChI=1S/C22H30O/c1-5-19(21-11-7-9-17(3)13-21)15-23-16-20(6-2)22-12-8-10-18(4)14-22/h7-14,19-20H,5-6,15-16H2,1-4H3
InChIKeyBWQGBVOJYRBSCI-UHFFFAOYSA-N
MW310.48 g/mol
LogP6.01
Rot. Bonds8

About 1-methyl-3-[1-[2-(3-methylphenyl)butoxy]butan-2-yl]benzene

1-methyl-3-[1-[2-(3-methylphenyl)butoxy]butan-2-yl]benzene (PubChem CID 139620258) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is 1-methyl-3-[1-[2-(3-methylphenyl)butoxy]butan-2-yl]benzene.

Molecular Properties

Compound Name1-methyl-3-[1-[2-(3-methylphenyl)butoxy]butan-2-yl]benzene
PubChem CID139620258
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name1-methyl-3-[1-[2-(3-methylphenyl)butoxy]butan-2-yl]benzene
SMILESCCC(COCC(CC)c1cccc(C)c1)c1cccc(C)c1
InChIInChI=1S/C22H30O/c1-5-19(21-11-7-9-17(3)13-21)15-23-16-20(6-2)22-12-8-10-18(4)14-22/h7-14,19-20H,5-6,15-16H2,1-4H3
InChIKeyBWQGBVOJYRBSCI-UHFFFAOYSA-N
XLogP6.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 82074944
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1-[di(butan-2-yloxy)methyl]-3-methylbenzene
CID 23199715
1-(1-chloropentan-2-yl)-3-methylbenzene
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CID 105077821
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
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3-(3-methylphenyl)pentanedinitrile
CID 20546281
1-(1-methoxypropan-2-yl)-3-methylbenzene
CID 88998801
ethyl (2S)-2-(3-methylphenyl)propanoate
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methane;methoxy-dimethyl-[3-(3-methylphenyl)-1-phenylpentyl]silane
CID 159216631

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-[2-(3-methylphenyl)butoxy]butan-2-yl]benzene?
The IUPAC name of 1-methyl-3-[1-[2-(3-methylphenyl)butoxy]butan-2-yl]benzene (CID 139620258) is 1-methyl-3-[1-[2-(3-methylphenyl)butoxy]butan-2-yl]benzene.
What is the SMILES notation for 1-methyl-3-[1-[2-(3-methylphenyl)butoxy]butan-2-yl]benzene?
The canonical SMILES for 1-methyl-3-[1-[2-(3-methylphenyl)butoxy]butan-2-yl]benzene is CCC(COCC(CC)c1cccc(C)c1)c1cccc(C)c1.
What is the InChIKey of 1-methyl-3-[1-[2-(3-methylphenyl)butoxy]butan-2-yl]benzene?
The InChIKey is BWQGBVOJYRBSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O/c1-5-19(21-11-7-9-17(3)13-21)15-23-16-20(6-2)22-12-8-10-18(4)14-22/h7-14,19-20H,5-6,15-16H2,1-4H3.
What are the key properties of 1-methyl-3-[1-[2-(3-methylphenyl)butoxy]butan-2-yl]benzene?
1-methyl-3-[1-[2-(3-methylphenyl)butoxy]butan-2-yl]benzene has a molecular weight of 310.48 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-[2-(3-methylphenyl)butoxy]butan-2-yl]benzene is sourced from PubChem (CID 139620258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).