2-[(2S)-2-(2,6-dimethylphenyl)heptan-3-yl]-1,3-dimethylbenzene

C23H32 — CID 159901603

IUPAC2-[(2S)-2-(2,6-dimethylphenyl)heptan-3-yl]-1,3-dimethylbenzene
SMILESCCCCC(c1c(C)cccc1C)[C@H](C)c1c(C)cccc1C
InChIInChI=1S/C23H32/c1-7-8-15-21(23-18(4)13-10-14-19(23)5)20(6)22-16(2)11-9-12-17(22)3/h9-14,20-21H,7-8,15H2,1-6H3/t20-,21?/m0/s1
InChIKeyQCXYNRROIBDAFL-BGERDNNASA-N
MW308.51 g/mol
LogP7.00
Rot. Bonds6

About 2-[(2S)-2-(2,6-dimethylphenyl)heptan-3-yl]-1,3-dimethylbenzene

2-[(2S)-2-(2,6-dimethylphenyl)heptan-3-yl]-1,3-dimethylbenzene (PubChem CID 159901603) has the molecular formula C23H32 and a molecular weight of 308.51 g/mol. Its IUPAC name is 2-[(2S)-2-(2,6-dimethylphenyl)heptan-3-yl]-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[(2S)-2-(2,6-dimethylphenyl)heptan-3-yl]-1,3-dimethylbenzene
PubChem CID159901603
Molecular FormulaC23H32
Molecular Weight308.51 g/mol
Exact Mass308.25
IUPAC Name2-[(2S)-2-(2,6-dimethylphenyl)heptan-3-yl]-1,3-dimethylbenzene
SMILESCCCCC(c1c(C)cccc1C)[C@H](C)c1c(C)cccc1C
InChIInChI=1S/C23H32/c1-7-8-15-21(23-18(4)13-10-14-19(23)5)20(6)22-16(2)11-9-12-17(22)3/h9-14,20-21H,7-8,15H2,1-6H3/t20-,21?/m0/s1
InChIKeyQCXYNRROIBDAFL-BGERDNNASA-N
XLogP7.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-(2,6-dimethylphenyl)hexanoic acid
CID 66815407
2-hept-1-yn-3-yl-1,3-dimethylbenzene
CID 173045974
1-butyl-3-methyl-2-propan-2-ylbenzene
CID 123934054
1,3-dimethyl-2-octan-3-ylbenzene
CID 144744268
1-(2,6-dimethylphenyl)-N-ethylhexan-1-amine
CID 114027005
1-(2,6-dimethylphenyl)butan-1-amine
CID 55283008
2-[1-butan-2-yl-2-(2,6-dimethylphenyl)butyl]-1,3-dimethylbenzene
CID 165033941
hexane;1,2,3-trimethylbenzene
CID 159405289
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
(1R)-1-(2-chloro-6-methylphenyl)hexan-1-amine;hydrochloride
CID 171210725
1-(2,6-dimethylphenyl)hexan-2-ylhydrazine
CID 105245732
butane;ethane;4-hexan-2-yl-1-methyl-2-(2-methylphenyl)benzene
CID 145219671

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2,6-dimethylphenyl)heptan-3-yl]-1,3-dimethylbenzene?
The IUPAC name of 2-[(2S)-2-(2,6-dimethylphenyl)heptan-3-yl]-1,3-dimethylbenzene (CID 159901603) is 2-[(2S)-2-(2,6-dimethylphenyl)heptan-3-yl]-1,3-dimethylbenzene.
What is the SMILES notation for 2-[(2S)-2-(2,6-dimethylphenyl)heptan-3-yl]-1,3-dimethylbenzene?
The canonical SMILES for 2-[(2S)-2-(2,6-dimethylphenyl)heptan-3-yl]-1,3-dimethylbenzene is CCCCC(c1c(C)cccc1C)[C@H](C)c1c(C)cccc1C.
What is the InChIKey of 2-[(2S)-2-(2,6-dimethylphenyl)heptan-3-yl]-1,3-dimethylbenzene?
The InChIKey is QCXYNRROIBDAFL-BGERDNNASA-N. The full InChI is InChI=1S/C23H32/c1-7-8-15-21(23-18(4)13-10-14-19(23)5)20(6)22-16(2)11-9-12-17(22)3/h9-14,20-21H,7-8,15H2,1-6H3/t20-,21?/m0/s1.
What are the key properties of 2-[(2S)-2-(2,6-dimethylphenyl)heptan-3-yl]-1,3-dimethylbenzene?
2-[(2S)-2-(2,6-dimethylphenyl)heptan-3-yl]-1,3-dimethylbenzene has a molecular weight of 308.51 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2,6-dimethylphenyl)heptan-3-yl]-1,3-dimethylbenzene is sourced from PubChem (CID 159901603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).