5-(2-bromo-7-hydroxyhept-2-enyl)-4-hydroxycyclopent-2-en-1-one

C12H17BrO3 — CID 170317078

IUPAC5-(2-bromo-7-hydroxyhept-2-enyl)-4-hydroxycyclopent-2-en-1-one
SMILESO=C1C=CC(O)C1CC(Br)=CCCCCO
InChIInChI=1S/C12H17BrO3/c13-9(4-2-1-3-7-14)8-10-11(15)5-6-12(10)16/h4-6,10-11,14-15H,1-3,7-8H2
InChIKeyKWLCIFBUEBJPQY-UHFFFAOYSA-N
MW289.17 g/mol
LogP1.93
Rot. Bonds6

About 5-(2-bromo-7-hydroxyhept-2-enyl)-4-hydroxycyclopent-2-en-1-one

5-(2-bromo-7-hydroxyhept-2-enyl)-4-hydroxycyclopent-2-en-1-one (PubChem CID 170317078) has the molecular formula C12H17BrO3 and a molecular weight of 289.17 g/mol. Its IUPAC name is 5-(2-bromo-7-hydroxyhept-2-enyl)-4-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name5-(2-bromo-7-hydroxyhept-2-enyl)-4-hydroxycyclopent-2-en-1-one
PubChem CID170317078
Molecular FormulaC12H17BrO3
Molecular Weight289.17 g/mol
Exact Mass288.04
IUPAC Name5-(2-bromo-7-hydroxyhept-2-enyl)-4-hydroxycyclopent-2-en-1-one
SMILESO=C1C=CC(O)C1CC(Br)=CCCCCO
InChIInChI=1S/C12H17BrO3/c13-9(4-2-1-3-7-14)8-10-11(15)5-6-12(10)16/h4-6,10-11,14-15H,1-3,7-8H2
InChIKeyKWLCIFBUEBJPQY-UHFFFAOYSA-N
XLogP1.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-(2-bromo-7-hydroxyhept-2-enyl)-4-hydroxycyclopent-2-en-1-one?
The IUPAC name of 5-(2-bromo-7-hydroxyhept-2-enyl)-4-hydroxycyclopent-2-en-1-one (CID 170317078) is 5-(2-bromo-7-hydroxyhept-2-enyl)-4-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 5-(2-bromo-7-hydroxyhept-2-enyl)-4-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 5-(2-bromo-7-hydroxyhept-2-enyl)-4-hydroxycyclopent-2-en-1-one is O=C1C=CC(O)C1CC(Br)=CCCCCO.
What is the InChIKey of 5-(2-bromo-7-hydroxyhept-2-enyl)-4-hydroxycyclopent-2-en-1-one?
The InChIKey is KWLCIFBUEBJPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO3/c13-9(4-2-1-3-7-14)8-10-11(15)5-6-12(10)16/h4-6,10-11,14-15H,1-3,7-8H2.
What are the key properties of 5-(2-bromo-7-hydroxyhept-2-enyl)-4-hydroxycyclopent-2-en-1-one?
5-(2-bromo-7-hydroxyhept-2-enyl)-4-hydroxycyclopent-2-en-1-one has a molecular weight of 289.17 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-7-hydroxyhept-2-enyl)-4-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 170317078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).