[7-(3-acetyloxy-5-oxocyclopenten-1-yl)-6-bromohept-5-enyl] acetate

C16H21BrO5 — CID 170317059

IUPAC[7-(3-acetyloxy-5-oxocyclopenten-1-yl)-6-bromohept-5-enyl] acetate
SMILESCC(=O)OCCCCC=C(Br)CC1=CC(OC(C)=O)CC1=O
InChIInChI=1S/C16H21BrO5/c1-11(18)21-7-5-3-4-6-14(17)8-13-9-15(10-16(13)20)22-12(2)19/h6,9,15H,3-5,7-8,10H2,1-2H3
InChIKeyPNCGLXWYWHJBGC-UHFFFAOYSA-N
MW373.24 g/mol
LogP3.22
Rot. Bonds8

About [7-(3-acetyloxy-5-oxocyclopenten-1-yl)-6-bromohept-5-enyl] acetate

[7-(3-acetyloxy-5-oxocyclopenten-1-yl)-6-bromohept-5-enyl] acetate (PubChem CID 170317059) has the molecular formula C16H21BrO5 and a molecular weight of 373.24 g/mol. Its IUPAC name is [7-(3-acetyloxy-5-oxocyclopenten-1-yl)-6-bromohept-5-enyl] acetate.

Molecular Properties

Compound Name[7-(3-acetyloxy-5-oxocyclopenten-1-yl)-6-bromohept-5-enyl] acetate
PubChem CID170317059
Molecular FormulaC16H21BrO5
Molecular Weight373.24 g/mol
Exact Mass372.06
IUPAC Name[7-(3-acetyloxy-5-oxocyclopenten-1-yl)-6-bromohept-5-enyl] acetate
SMILESCC(=O)OCCCCC=C(Br)CC1=CC(OC(C)=O)CC1=O
InChIInChI=1S/C16H21BrO5/c1-11(18)21-7-5-3-4-6-14(17)8-13-9-15(10-16(13)20)22-12(2)19/h6,9,15H,3-5,7-8,10H2,1-2H3
InChIKeyPNCGLXWYWHJBGC-UHFFFAOYSA-N
XLogP3.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [7-(3-acetyloxy-5-oxocyclopenten-1-yl)-6-bromohept-5-enyl] acetate?
The IUPAC name of [7-(3-acetyloxy-5-oxocyclopenten-1-yl)-6-bromohept-5-enyl] acetate (CID 170317059) is [7-(3-acetyloxy-5-oxocyclopenten-1-yl)-6-bromohept-5-enyl] acetate.
What is the SMILES notation for [7-(3-acetyloxy-5-oxocyclopenten-1-yl)-6-bromohept-5-enyl] acetate?
The canonical SMILES for [7-(3-acetyloxy-5-oxocyclopenten-1-yl)-6-bromohept-5-enyl] acetate is CC(=O)OCCCCC=C(Br)CC1=CC(OC(C)=O)CC1=O.
What is the InChIKey of [7-(3-acetyloxy-5-oxocyclopenten-1-yl)-6-bromohept-5-enyl] acetate?
The InChIKey is PNCGLXWYWHJBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO5/c1-11(18)21-7-5-3-4-6-14(17)8-13-9-15(10-16(13)20)22-12(2)19/h6,9,15H,3-5,7-8,10H2,1-2H3.
What are the key properties of [7-(3-acetyloxy-5-oxocyclopenten-1-yl)-6-bromohept-5-enyl] acetate?
[7-(3-acetyloxy-5-oxocyclopenten-1-yl)-6-bromohept-5-enyl] acetate has a molecular weight of 373.24 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-acetyloxy-5-oxocyclopenten-1-yl)-6-bromohept-5-enyl] acetate is sourced from PubChem (CID 170317059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).