8-bromooct-5-enyl acetate

C10H17BrO2 — CID 74052931

IUPAC8-bromooct-5-enyl acetate
SMILESCC(=O)OCCCCC=CCCBr
InChIInChI=1S/C10H17BrO2/c1-10(12)13-9-7-5-3-2-4-6-8-11/h2,4H,3,5-9H2,1H3
InChIKeyPAECTIGSZTXKNP-UHFFFAOYSA-N
MW249.15 g/mol
LogP3.06
Rot. Bonds7

About 8-bromooct-5-enyl acetate

8-bromooct-5-enyl acetate (PubChem CID 74052931) has the molecular formula C10H17BrO2 and a molecular weight of 249.15 g/mol. Its IUPAC name is 8-bromooct-5-enyl acetate.

Molecular Properties

Compound Name8-bromooct-5-enyl acetate
PubChem CID74052931
Molecular FormulaC10H17BrO2
Molecular Weight249.15 g/mol
Exact Mass248.04
IUPAC Name8-bromooct-5-enyl acetate
SMILESCC(=O)OCCCCC=CCCBr
InChIInChI=1S/C10H17BrO2/c1-10(12)13-9-7-5-3-2-4-6-8-11/h2,4H,3,5-9H2,1H3
InChIKeyPAECTIGSZTXKNP-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 53.06
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromooct-5-enyl acetate?
The IUPAC name of 8-bromooct-5-enyl acetate (CID 74052931) is 8-bromooct-5-enyl acetate.
What is the SMILES notation for 8-bromooct-5-enyl acetate?
The canonical SMILES for 8-bromooct-5-enyl acetate is CC(=O)OCCCCC=CCCBr.
What is the InChIKey of 8-bromooct-5-enyl acetate?
The InChIKey is PAECTIGSZTXKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO2/c1-10(12)13-9-7-5-3-2-4-6-8-11/h2,4H,3,5-9H2,1H3.
What are the key properties of 8-bromooct-5-enyl acetate?
8-bromooct-5-enyl acetate has a molecular weight of 249.15 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromooct-5-enyl acetate is sourced from PubChem (CID 74052931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).