2-(4-bromo-2-ethyl-6-methylphenyl)-3-hydroxy-3a,4,5,6,7,7a-hexahydroinden-1-one

C18H21BrO2 — CID 21304659

IUPAC2-(4-bromo-2-ethyl-6-methylphenyl)-3-hydroxy-3a,4,5,6,7,7a-hexahydroinden-1-one
SMILESCCc1cc(Br)cc(C)c1C1=C(O)C2CCCCC2C1=O
InChIInChI=1S/C18H21BrO2/c1-3-11-9-12(19)8-10(2)15(11)16-17(20)13-6-4-5-7-14(13)18(16)21/h8-9,13-14,20H,3-7H2,1-2H3
InChIKeyPTRNAYNIYQICEF-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.98
Rot. Bonds2

About 2-(4-bromo-2-ethyl-6-methylphenyl)-3-hydroxy-3a,4,5,6,7,7a-hexahydroinden-1-one

2-(4-bromo-2-ethyl-6-methylphenyl)-3-hydroxy-3a,4,5,6,7,7a-hexahydroinden-1-one (PubChem CID 21304659) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 2-(4-bromo-2-ethyl-6-methylphenyl)-3-hydroxy-3a,4,5,6,7,7a-hexahydroinden-1-one.

Molecular Properties

Compound Name2-(4-bromo-2-ethyl-6-methylphenyl)-3-hydroxy-3a,4,5,6,7,7a-hexahydroinden-1-one
PubChem CID21304659
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name2-(4-bromo-2-ethyl-6-methylphenyl)-3-hydroxy-3a,4,5,6,7,7a-hexahydroinden-1-one
SMILESCCc1cc(Br)cc(C)c1C1=C(O)C2CCCCC2C1=O
InChIInChI=1S/C18H21BrO2/c1-3-11-9-12(19)8-10(2)15(11)16-17(20)13-6-4-5-7-14(13)18(16)21/h8-9,13-14,20H,3-7H2,1-2H3
InChIKeyPTRNAYNIYQICEF-UHFFFAOYSA-N
XLogP4.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-ethyl-6-methylphenyl)-3-hydroxy-3a,4,5,6,7,7a-hexahydroinden-1-one?
The IUPAC name of 2-(4-bromo-2-ethyl-6-methylphenyl)-3-hydroxy-3a,4,5,6,7,7a-hexahydroinden-1-one (CID 21304659) is 2-(4-bromo-2-ethyl-6-methylphenyl)-3-hydroxy-3a,4,5,6,7,7a-hexahydroinden-1-one.
What is the SMILES notation for 2-(4-bromo-2-ethyl-6-methylphenyl)-3-hydroxy-3a,4,5,6,7,7a-hexahydroinden-1-one?
The canonical SMILES for 2-(4-bromo-2-ethyl-6-methylphenyl)-3-hydroxy-3a,4,5,6,7,7a-hexahydroinden-1-one is CCc1cc(Br)cc(C)c1C1=C(O)C2CCCCC2C1=O.
What is the InChIKey of 2-(4-bromo-2-ethyl-6-methylphenyl)-3-hydroxy-3a,4,5,6,7,7a-hexahydroinden-1-one?
The InChIKey is PTRNAYNIYQICEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-3-11-9-12(19)8-10(2)15(11)16-17(20)13-6-4-5-7-14(13)18(16)21/h8-9,13-14,20H,3-7H2,1-2H3.
What are the key properties of 2-(4-bromo-2-ethyl-6-methylphenyl)-3-hydroxy-3a,4,5,6,7,7a-hexahydroinden-1-one?
2-(4-bromo-2-ethyl-6-methylphenyl)-3-hydroxy-3a,4,5,6,7,7a-hexahydroinden-1-one has a molecular weight of 349.27 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-ethyl-6-methylphenyl)-3-hydroxy-3a,4,5,6,7,7a-hexahydroinden-1-one is sourced from PubChem (CID 21304659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).