3-(3-bromopropoxy)-2-propylcyclohex-2-en-1-one

C12H19BrO2 — CID 14688373

IUPAC3-(3-bromopropoxy)-2-propylcyclohex-2-en-1-one
SMILESCCCC1=C(OCCCBr)CCCC1=O
InChIInChI=1S/C12H19BrO2/c1-2-5-10-11(14)6-3-7-12(10)15-9-4-8-13/h2-9H2,1H3
InChIKeyPFXGNZIDJJKVKH-UHFFFAOYSA-N
MW275.19 g/mol
LogP3.60
Rot. Bonds6

About 3-(3-bromopropoxy)-2-propylcyclohex-2-en-1-one

3-(3-bromopropoxy)-2-propylcyclohex-2-en-1-one (PubChem CID 14688373) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is 3-(3-bromopropoxy)-2-propylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3-bromopropoxy)-2-propylcyclohex-2-en-1-one
PubChem CID14688373
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Name3-(3-bromopropoxy)-2-propylcyclohex-2-en-1-one
SMILESCCCC1=C(OCCCBr)CCCC1=O
InChIInChI=1S/C12H19BrO2/c1-2-5-10-11(14)6-3-7-12(10)15-9-4-8-13/h2-9H2,1H3
InChIKeyPFXGNZIDJJKVKH-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopropoxy)-2-propylcyclohex-2-en-1-one?
The IUPAC name of 3-(3-bromopropoxy)-2-propylcyclohex-2-en-1-one (CID 14688373) is 3-(3-bromopropoxy)-2-propylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(3-bromopropoxy)-2-propylcyclohex-2-en-1-one?
The canonical SMILES for 3-(3-bromopropoxy)-2-propylcyclohex-2-en-1-one is CCCC1=C(OCCCBr)CCCC1=O.
What is the InChIKey of 3-(3-bromopropoxy)-2-propylcyclohex-2-en-1-one?
The InChIKey is PFXGNZIDJJKVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO2/c1-2-5-10-11(14)6-3-7-12(10)15-9-4-8-13/h2-9H2,1H3.
What are the key properties of 3-(3-bromopropoxy)-2-propylcyclohex-2-en-1-one?
3-(3-bromopropoxy)-2-propylcyclohex-2-en-1-one has a molecular weight of 275.19 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropoxy)-2-propylcyclohex-2-en-1-one is sourced from PubChem (CID 14688373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).