2-(4-bromo-2-butylphenyl)-4-ethylcyclohexane-1,3-dione

C18H23BrO2 — CID 146589908

IUPAC2-(4-bromo-2-butylphenyl)-4-ethylcyclohexane-1,3-dione
SMILESCCCCc1cc(Br)ccc1C1C(=O)CCC(CC)C1=O
InChIInChI=1S/C18H23BrO2/c1-3-5-6-13-11-14(19)8-9-15(13)17-16(20)10-7-12(4-2)18(17)21/h8-9,11-12,17H,3-7,10H2,1-2H3
InChIKeyKDBBRWXJEHOCSW-UHFFFAOYSA-N
MW351.28 g/mol
LogP4.83
Rot. Bonds5

About 2-(4-bromo-2-butylphenyl)-4-ethylcyclohexane-1,3-dione

2-(4-bromo-2-butylphenyl)-4-ethylcyclohexane-1,3-dione (PubChem CID 146589908) has the molecular formula C18H23BrO2 and a molecular weight of 351.28 g/mol. Its IUPAC name is 2-(4-bromo-2-butylphenyl)-4-ethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(4-bromo-2-butylphenyl)-4-ethylcyclohexane-1,3-dione
PubChem CID146589908
Molecular FormulaC18H23BrO2
Molecular Weight351.28 g/mol
Exact Mass350.09
IUPAC Name2-(4-bromo-2-butylphenyl)-4-ethylcyclohexane-1,3-dione
SMILESCCCCc1cc(Br)ccc1C1C(=O)CCC(CC)C1=O
InChIInChI=1S/C18H23BrO2/c1-3-5-6-13-11-14(19)8-9-15(13)17-16(20)10-7-12(4-2)18(17)21/h8-9,11-12,17H,3-7,10H2,1-2H3
InChIKeyKDBBRWXJEHOCSW-UHFFFAOYSA-N
XLogP4.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-butylphenyl)-4-ethylcyclohexane-1,3-dione?
The IUPAC name of 2-(4-bromo-2-butylphenyl)-4-ethylcyclohexane-1,3-dione (CID 146589908) is 2-(4-bromo-2-butylphenyl)-4-ethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(4-bromo-2-butylphenyl)-4-ethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(4-bromo-2-butylphenyl)-4-ethylcyclohexane-1,3-dione is CCCCc1cc(Br)ccc1C1C(=O)CCC(CC)C1=O.
What is the InChIKey of 2-(4-bromo-2-butylphenyl)-4-ethylcyclohexane-1,3-dione?
The InChIKey is KDBBRWXJEHOCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrO2/c1-3-5-6-13-11-14(19)8-9-15(13)17-16(20)10-7-12(4-2)18(17)21/h8-9,11-12,17H,3-7,10H2,1-2H3.
What are the key properties of 2-(4-bromo-2-butylphenyl)-4-ethylcyclohexane-1,3-dione?
2-(4-bromo-2-butylphenyl)-4-ethylcyclohexane-1,3-dione has a molecular weight of 351.28 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-butylphenyl)-4-ethylcyclohexane-1,3-dione is sourced from PubChem (CID 146589908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).