2-[(2-bromocyclohepten-1-yl)methyl]-2-(3-oxobutyl)cyclohexane-1,3-dione

C18H25BrO3 — CID 10384446

IUPAC2-[(2-bromocyclohepten-1-yl)methyl]-2-(3-oxobutyl)cyclohexane-1,3-dione
SMILESCC(=O)CCC1(CC2=C(Br)CCCCC2)C(=O)CCCC1=O
InChIInChI=1S/C18H25BrO3/c1-13(20)10-11-18(16(21)8-5-9-17(18)22)12-14-6-3-2-4-7-15(14)19/h2-12H2,1H3
InChIKeyLBXHFKFKXYJUCG-UHFFFAOYSA-N
MW369.30 g/mol
LogP4.67
Rot. Bonds5

About 2-[(2-bromocyclohepten-1-yl)methyl]-2-(3-oxobutyl)cyclohexane-1,3-dione

2-[(2-bromocyclohepten-1-yl)methyl]-2-(3-oxobutyl)cyclohexane-1,3-dione (PubChem CID 10384446) has the molecular formula C18H25BrO3 and a molecular weight of 369.30 g/mol. Its IUPAC name is 2-[(2-bromocyclohepten-1-yl)methyl]-2-(3-oxobutyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(2-bromocyclohepten-1-yl)methyl]-2-(3-oxobutyl)cyclohexane-1,3-dione
PubChem CID10384446
Molecular FormulaC18H25BrO3
Molecular Weight369.30 g/mol
Exact Mass368.10
IUPAC Name2-[(2-bromocyclohepten-1-yl)methyl]-2-(3-oxobutyl)cyclohexane-1,3-dione
SMILESCC(=O)CCC1(CC2=C(Br)CCCCC2)C(=O)CCCC1=O
InChIInChI=1S/C18H25BrO3/c1-13(20)10-11-18(16(21)8-5-9-17(18)22)12-14-6-3-2-4-7-15(14)19/h2-12H2,1H3
InChIKeyLBXHFKFKXYJUCG-UHFFFAOYSA-N
XLogP4.67
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2-bromocyclohepten-1-yl)methyl]-2-(3-oxobutyl)cyclohexane-1,3-dione?
The IUPAC name of 2-[(2-bromocyclohepten-1-yl)methyl]-2-(3-oxobutyl)cyclohexane-1,3-dione (CID 10384446) is 2-[(2-bromocyclohepten-1-yl)methyl]-2-(3-oxobutyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-[(2-bromocyclohepten-1-yl)methyl]-2-(3-oxobutyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-[(2-bromocyclohepten-1-yl)methyl]-2-(3-oxobutyl)cyclohexane-1,3-dione is CC(=O)CCC1(CC2=C(Br)CCCCC2)C(=O)CCCC1=O.
What is the InChIKey of 2-[(2-bromocyclohepten-1-yl)methyl]-2-(3-oxobutyl)cyclohexane-1,3-dione?
The InChIKey is LBXHFKFKXYJUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO3/c1-13(20)10-11-18(16(21)8-5-9-17(18)22)12-14-6-3-2-4-7-15(14)19/h2-12H2,1H3.
What are the key properties of 2-[(2-bromocyclohepten-1-yl)methyl]-2-(3-oxobutyl)cyclohexane-1,3-dione?
2-[(2-bromocyclohepten-1-yl)methyl]-2-(3-oxobutyl)cyclohexane-1,3-dione has a molecular weight of 369.30 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromocyclohepten-1-yl)methyl]-2-(3-oxobutyl)cyclohexane-1,3-dione is sourced from PubChem (CID 10384446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).