4-[(2R,5S)-5-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-3,4-diethylhexan-2-yl]-1,2-dimethylbenzene

C26H40 — CID 144843421

IUPAC4-[(2R,5S)-5-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-3,4-diethylhexan-2-yl]-1,2-dimethylbenzene
SMILESCCC(C(CC)[C@@H](C)c1ccc(C)c(C)c1)[C@H](C)C1=CC(C)=C(C)CC1
InChIInChI=1S/C26H40/c1-9-25(21(7)23-13-11-17(3)19(5)15-23)26(10-2)22(8)24-14-12-18(4)20(6)16-24/h11,13,15-16,21-22,25-26H,9-10,12,14H2,1-8H3/t21-,22+,25?,26?/m0/s1
InChIKeyAYFBHAXVOUUGCS-OBBBYGQCSA-N
MW352.61 g/mol
LogP8.15
Rot. Bonds7

About 4-[(2R,5S)-5-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-3,4-diethylhexan-2-yl]-1,2-dimethylbenzene

4-[(2R,5S)-5-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-3,4-diethylhexan-2-yl]-1,2-dimethylbenzene (PubChem CID 144843421) has the molecular formula C26H40 and a molecular weight of 352.61 g/mol. Its IUPAC name is 4-[(2R,5S)-5-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-3,4-diethylhexan-2-yl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[(2R,5S)-5-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-3,4-diethylhexan-2-yl]-1,2-dimethylbenzene
PubChem CID144843421
Molecular FormulaC26H40
Molecular Weight352.61 g/mol
Exact Mass352.31
IUPAC Name4-[(2R,5S)-5-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-3,4-diethylhexan-2-yl]-1,2-dimethylbenzene
SMILESCCC(C(CC)[C@@H](C)c1ccc(C)c(C)c1)[C@H](C)C1=CC(C)=C(C)CC1
InChIInChI=1S/C26H40/c1-9-25(21(7)23-13-11-17(3)19(5)15-23)26(10-2)22(8)24-14-12-18(4)20(6)16-24/h11,13,15-16,21-22,25-26H,9-10,12,14H2,1-8H3/t21-,22+,25?,26?/m0/s1
InChIKeyAYFBHAXVOUUGCS-OBBBYGQCSA-N
XLogP8.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.61
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2-dimethyl-4-(3-methylpentan-2-yl)benzene
CID 54500357
2-(3,4-dimethylphenyl)-N-methylpentan-3-amine
CID 79307170
2-(3,4-dimethylphenyl)hexan-3-amine
CID 83047483
[(1S)-1-(3,4-dimethylphenyl)propyl]azanium
CID 7176018
(1R)-1-(3,4-dimethylphenyl)-2-methylbutan-1-amine
CID 131078048
4-(1-butan-2-yloxyethyl)-1,2-dimethylbenzene
CID 57274293
1,2-dimethyl-4-propan-2-ylbenzene;ethane
CID 142019921
4-(1-chloro-2-methylpropyl)-1,2-dimethylbenzene
CID 63427495
N-[(3,4-dimethylphenyl)-(4-methylphenyl)methyl]ethanamine
CID 43488020
(4-butan-2-ylphenyl)-(3,4-dimethylphenyl)methanamine
CID 43108648
(4-butan-2-ylphenyl)-(3,4-dimethylphenyl)methanol
CID 63426275
4-(1-methoxypropyl)-1,2-dimethylbenzene
CID 54163976

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-5-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-3,4-diethylhexan-2-yl]-1,2-dimethylbenzene?
The IUPAC name of 4-[(2R,5S)-5-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-3,4-diethylhexan-2-yl]-1,2-dimethylbenzene (CID 144843421) is 4-[(2R,5S)-5-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-3,4-diethylhexan-2-yl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[(2R,5S)-5-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-3,4-diethylhexan-2-yl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[(2R,5S)-5-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-3,4-diethylhexan-2-yl]-1,2-dimethylbenzene is CCC(C(CC)[C@@H](C)c1ccc(C)c(C)c1)[C@H](C)C1=CC(C)=C(C)CC1.
What is the InChIKey of 4-[(2R,5S)-5-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-3,4-diethylhexan-2-yl]-1,2-dimethylbenzene?
The InChIKey is AYFBHAXVOUUGCS-OBBBYGQCSA-N. The full InChI is InChI=1S/C26H40/c1-9-25(21(7)23-13-11-17(3)19(5)15-23)26(10-2)22(8)24-14-12-18(4)20(6)16-24/h11,13,15-16,21-22,25-26H,9-10,12,14H2,1-8H3/t21-,22+,25?,26?/m0/s1.
What are the key properties of 4-[(2R,5S)-5-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-3,4-diethylhexan-2-yl]-1,2-dimethylbenzene?
4-[(2R,5S)-5-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-3,4-diethylhexan-2-yl]-1,2-dimethylbenzene has a molecular weight of 352.61 g/mol, XLogP of 8.15, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5S)-5-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-3,4-diethylhexan-2-yl]-1,2-dimethylbenzene is sourced from PubChem (CID 144843421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).