1-[7-(1-bromopropyl)-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl acetate

C17H23BrO3 — CID 163098545

IUPAC1-[7-(1-bromopropyl)-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl acetate
SMILESC#CC=CCC(OC(C)=O)C1CC=CCC(C(Br)CC)O1
InChIInChI=1S/C17H23BrO3/c1-4-6-7-11-16(20-13(3)19)17-12-9-8-10-15(21-17)14(18)5-2/h1,6-9,14-17H,5,10-12H2,2-3H3
InChIKeyOELZRAJPVXSYFO-UHFFFAOYSA-N
MW355.27 g/mol
LogP3.77
Rot. Bonds6

About 1-[7-(1-bromopropyl)-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl acetate

1-[7-(1-bromopropyl)-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl acetate (PubChem CID 163098545) has the molecular formula C17H23BrO3 and a molecular weight of 355.27 g/mol. Its IUPAC name is 1-[7-(1-bromopropyl)-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl acetate.

Molecular Properties

Compound Name1-[7-(1-bromopropyl)-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl acetate
PubChem CID163098545
Molecular FormulaC17H23BrO3
Molecular Weight355.27 g/mol
Exact Mass354.08
IUPAC Name1-[7-(1-bromopropyl)-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl acetate
SMILESC#CC=CCC(OC(C)=O)C1CC=CCC(C(Br)CC)O1
InChIInChI=1S/C17H23BrO3/c1-4-6-7-11-16(20-13(3)19)17-12-9-8-10-15(21-17)14(18)5-2/h1,6-9,14-17H,5,10-12H2,2-3H3
InChIKeyOELZRAJPVXSYFO-UHFFFAOYSA-N
XLogP3.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-bromopropyl)-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl acetate?
The IUPAC name of 1-[7-(1-bromopropyl)-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl acetate (CID 163098545) is 1-[7-(1-bromopropyl)-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl acetate.
What is the SMILES notation for 1-[7-(1-bromopropyl)-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl acetate?
The canonical SMILES for 1-[7-(1-bromopropyl)-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl acetate is C#CC=CCC(OC(C)=O)C1CC=CCC(C(Br)CC)O1.
What is the InChIKey of 1-[7-(1-bromopropyl)-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl acetate?
The InChIKey is OELZRAJPVXSYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO3/c1-4-6-7-11-16(20-13(3)19)17-12-9-8-10-15(21-17)14(18)5-2/h1,6-9,14-17H,5,10-12H2,2-3H3.
What are the key properties of 1-[7-(1-bromopropyl)-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl acetate?
1-[7-(1-bromopropyl)-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl acetate has a molecular weight of 355.27 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1-bromopropyl)-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl acetate is sourced from PubChem (CID 163098545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).