3-(bromomethyl)-7-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine

C15H20BrClO — CID 22298563

IUPAC3-(bromomethyl)-7-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine
SMILESC#C/C=C\CC(Cl)C1CC=CC(CBr)C(CC)O1
InChIInChI=1S/C15H20BrClO/c1-3-5-6-9-13(17)15-10-7-8-12(11-16)14(4-2)18-15/h1,5-8,12-15H,4,9-11H2,2H3/b6-5-
InChIKeyLSMGDYUAQNGEIV-WAYWQWQTSA-N
MW331.68 g/mol
LogP4.31
Rot. Bonds5

About 3-(bromomethyl)-7-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine

3-(bromomethyl)-7-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine (PubChem CID 22298563) has the molecular formula C15H20BrClO and a molecular weight of 331.68 g/mol. Its IUPAC name is 3-(bromomethyl)-7-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine.

Molecular Properties

Compound Name3-(bromomethyl)-7-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine
PubChem CID22298563
Molecular FormulaC15H20BrClO
Molecular Weight331.68 g/mol
Exact Mass330.04
IUPAC Name3-(bromomethyl)-7-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine
SMILESC#C/C=C\CC(Cl)C1CC=CC(CBr)C(CC)O1
InChIInChI=1S/C15H20BrClO/c1-3-5-6-9-13(17)15-10-7-8-12(11-16)14(4-2)18-15/h1,5-8,12-15H,4,9-11H2,2H3/b6-5-
InChIKeyLSMGDYUAQNGEIV-WAYWQWQTSA-N
XLogP4.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(bromomethyl)-7-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine?
The IUPAC name of 3-(bromomethyl)-7-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine (CID 22298563) is 3-(bromomethyl)-7-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine.
What is the SMILES notation for 3-(bromomethyl)-7-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine?
The canonical SMILES for 3-(bromomethyl)-7-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine is C#C/C=C\CC(Cl)C1CC=CC(CBr)C(CC)O1.
What is the InChIKey of 3-(bromomethyl)-7-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine?
The InChIKey is LSMGDYUAQNGEIV-WAYWQWQTSA-N. The full InChI is InChI=1S/C15H20BrClO/c1-3-5-6-9-13(17)15-10-7-8-12(11-16)14(4-2)18-15/h1,5-8,12-15H,4,9-11H2,2H3/b6-5-.
What are the key properties of 3-(bromomethyl)-7-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine?
3-(bromomethyl)-7-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine has a molecular weight of 331.68 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-7-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine is sourced from PubChem (CID 22298563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).