1-[2,2-dimethyl-3-(4-propan-2-ylphenyl)heptyl]-4-ethylbenzene

C26H38 — CID 173342706

IUPAC1-[2,2-dimethyl-3-(4-propan-2-ylphenyl)heptyl]-4-ethylbenzene
SMILESCCCCC(c1ccc(C(C)C)cc1)C(C)(C)Cc1ccc(CC)cc1
InChIInChI=1S/C26H38/c1-7-9-10-25(24-17-15-23(16-18-24)20(3)4)26(5,6)19-22-13-11-21(8-2)12-14-22/h11-18,20,25H,7-10,19H2,1-6H3
InChIKeyXMISPTADKFLKKI-UHFFFAOYSA-N
MW350.59 g/mol
LogP7.92
Rot. Bonds9

About 1-[2,2-dimethyl-3-(4-propan-2-ylphenyl)heptyl]-4-ethylbenzene

1-[2,2-dimethyl-3-(4-propan-2-ylphenyl)heptyl]-4-ethylbenzene (PubChem CID 173342706) has the molecular formula C26H38 and a molecular weight of 350.59 g/mol. Its IUPAC name is 1-[2,2-dimethyl-3-(4-propan-2-ylphenyl)heptyl]-4-ethylbenzene.

Molecular Properties

Compound Name1-[2,2-dimethyl-3-(4-propan-2-ylphenyl)heptyl]-4-ethylbenzene
PubChem CID173342706
Molecular FormulaC26H38
Molecular Weight350.59 g/mol
Exact Mass350.30
IUPAC Name1-[2,2-dimethyl-3-(4-propan-2-ylphenyl)heptyl]-4-ethylbenzene
SMILESCCCCC(c1ccc(C(C)C)cc1)C(C)(C)Cc1ccc(CC)cc1
InChIInChI=1S/C26H38/c1-7-9-10-25(24-17-15-23(16-18-24)20(3)4)26(5,6)19-22-13-11-21(8-2)12-14-22/h11-18,20,25H,7-10,19H2,1-6H3
InChIKeyXMISPTADKFLKKI-UHFFFAOYSA-N
XLogP7.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-3-(4-propan-2-ylphenyl)heptyl]-4-ethylbenzene?
The IUPAC name of 1-[2,2-dimethyl-3-(4-propan-2-ylphenyl)heptyl]-4-ethylbenzene (CID 173342706) is 1-[2,2-dimethyl-3-(4-propan-2-ylphenyl)heptyl]-4-ethylbenzene.
What is the SMILES notation for 1-[2,2-dimethyl-3-(4-propan-2-ylphenyl)heptyl]-4-ethylbenzene?
The canonical SMILES for 1-[2,2-dimethyl-3-(4-propan-2-ylphenyl)heptyl]-4-ethylbenzene is CCCCC(c1ccc(C(C)C)cc1)C(C)(C)Cc1ccc(CC)cc1.
What is the InChIKey of 1-[2,2-dimethyl-3-(4-propan-2-ylphenyl)heptyl]-4-ethylbenzene?
The InChIKey is XMISPTADKFLKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38/c1-7-9-10-25(24-17-15-23(16-18-24)20(3)4)26(5,6)19-22-13-11-21(8-2)12-14-22/h11-18,20,25H,7-10,19H2,1-6H3.
What are the key properties of 1-[2,2-dimethyl-3-(4-propan-2-ylphenyl)heptyl]-4-ethylbenzene?
1-[2,2-dimethyl-3-(4-propan-2-ylphenyl)heptyl]-4-ethylbenzene has a molecular weight of 350.59 g/mol, XLogP of 7.92, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-3-(4-propan-2-ylphenyl)heptyl]-4-ethylbenzene is sourced from PubChem (CID 173342706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).