1-(2-bromocyclohexen-1-yl)hexan-1-one

C12H19BrO — CID 102460360

IUPAC1-(2-bromocyclohexen-1-yl)hexan-1-one
SMILESCCCCCC(=O)C1=C(Br)CCCC1
InChIInChI=1S/C12H19BrO/c1-2-3-4-9-12(14)10-7-5-6-8-11(10)13/h2-9H2,1H3
InChIKeySQARMZHFXPKQDI-UHFFFAOYSA-N
MW259.19 g/mol
LogP4.36
Rot. Bonds5

About 1-(2-bromocyclohexen-1-yl)hexan-1-one

1-(2-bromocyclohexen-1-yl)hexan-1-one (PubChem CID 102460360) has the molecular formula C12H19BrO and a molecular weight of 259.19 g/mol. Its IUPAC name is 1-(2-bromocyclohexen-1-yl)hexan-1-one.

Molecular Properties

Compound Name1-(2-bromocyclohexen-1-yl)hexan-1-one
PubChem CID102460360
Molecular FormulaC12H19BrO
Molecular Weight259.19 g/mol
Exact Mass258.06
IUPAC Name1-(2-bromocyclohexen-1-yl)hexan-1-one
SMILESCCCCCC(=O)C1=C(Br)CCCC1
InChIInChI=1S/C12H19BrO/c1-2-3-4-9-12(14)10-7-5-6-8-11(10)13/h2-9H2,1H3
InChIKeySQARMZHFXPKQDI-UHFFFAOYSA-N
XLogP4.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromocyclohexen-1-yl)hexan-1-one?
The IUPAC name of 1-(2-bromocyclohexen-1-yl)hexan-1-one (CID 102460360) is 1-(2-bromocyclohexen-1-yl)hexan-1-one.
What is the SMILES notation for 1-(2-bromocyclohexen-1-yl)hexan-1-one?
The canonical SMILES for 1-(2-bromocyclohexen-1-yl)hexan-1-one is CCCCCC(=O)C1=C(Br)CCCC1.
What is the InChIKey of 1-(2-bromocyclohexen-1-yl)hexan-1-one?
The InChIKey is SQARMZHFXPKQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO/c1-2-3-4-9-12(14)10-7-5-6-8-11(10)13/h2-9H2,1H3.
What are the key properties of 1-(2-bromocyclohexen-1-yl)hexan-1-one?
1-(2-bromocyclohexen-1-yl)hexan-1-one has a molecular weight of 259.19 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromocyclohexen-1-yl)hexan-1-one is sourced from PubChem (CID 102460360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).