8-(4-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene

C20H22 — CID 59217486

IUPAC8-(4-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene
SMILESCc1ccc(-c2cc3c4c(c2)CCCC4CCC3)cc1
InChIInChI=1S/C20H22/c1-14-8-10-15(11-9-14)19-12-17-6-2-4-16-5-3-7-18(13-19)20(16)17/h8-13,16H,2-7H2,1H3
InChIKeyYXUOBSLLKCGURK-UHFFFAOYSA-N
MW262.40 g/mol
LogP5.42
Rot. Bonds1

About 8-(4-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene

8-(4-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene (PubChem CID 59217486) has the molecular formula C20H22 and a molecular weight of 262.40 g/mol. Its IUPAC name is 8-(4-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene.

Molecular Properties

Compound Name8-(4-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene
PubChem CID59217486
Molecular FormulaC20H22
Molecular Weight262.40 g/mol
Exact Mass262.17
IUPAC Name8-(4-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene
SMILESCc1ccc(-c2cc3c4c(c2)CCCC4CCC3)cc1
InChIInChI=1S/C20H22/c1-14-8-10-15(11-9-14)19-12-17-6-2-4-16-5-3-7-18(13-19)20(16)17/h8-13,16H,2-7H2,1H3
InChIKeyYXUOBSLLKCGURK-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.40
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene?
The IUPAC name of 8-(4-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene (CID 59217486) is 8-(4-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene.
What is the SMILES notation for 8-(4-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene?
The canonical SMILES for 8-(4-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene is Cc1ccc(-c2cc3c4c(c2)CCCC4CCC3)cc1.
What is the InChIKey of 8-(4-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene?
The InChIKey is YXUOBSLLKCGURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22/c1-14-8-10-15(11-9-14)19-12-17-6-2-4-16-5-3-7-18(13-19)20(16)17/h8-13,16H,2-7H2,1H3.
What are the key properties of 8-(4-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene?
8-(4-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene has a molecular weight of 262.40 g/mol, XLogP of 5.42, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene is sourced from PubChem (CID 59217486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).