[1-bromo-1-[4-chloro-5-(3-cyanoprop-2-enyl)oxolan-2-yl]hex-4-en-3-yl] acetate

C16H21BrClNO3 — CID 163114878

IUPAC[1-bromo-1-[4-chloro-5-(3-cyanoprop-2-enyl)oxolan-2-yl]hex-4-en-3-yl] acetate
SMILESCC=CC(CC(Br)C1CC(Cl)C(CC=CC#N)O1)OC(C)=O
InChIInChI=1S/C16H21BrClNO3/c1-3-6-12(21-11(2)20)9-13(17)16-10-14(18)15(22-16)7-4-5-8-19/h3-6,12-16H,7,9-10H2,1-2H3
InChIKeyWJWKSDFHHIAJMV-UHFFFAOYSA-N
MW390.71 g/mol
LogP3.88
Rot. Bonds7

About [1-bromo-1-[4-chloro-5-(3-cyanoprop-2-enyl)oxolan-2-yl]hex-4-en-3-yl] acetate

[1-bromo-1-[4-chloro-5-(3-cyanoprop-2-enyl)oxolan-2-yl]hex-4-en-3-yl] acetate (PubChem CID 163114878) has the molecular formula C16H21BrClNO3 and a molecular weight of 390.71 g/mol. Its IUPAC name is [1-bromo-1-[4-chloro-5-(3-cyanoprop-2-enyl)oxolan-2-yl]hex-4-en-3-yl] acetate.

Molecular Properties

Compound Name[1-bromo-1-[4-chloro-5-(3-cyanoprop-2-enyl)oxolan-2-yl]hex-4-en-3-yl] acetate
PubChem CID163114878
Molecular FormulaC16H21BrClNO3
Molecular Weight390.71 g/mol
Exact Mass389.04
IUPAC Name[1-bromo-1-[4-chloro-5-(3-cyanoprop-2-enyl)oxolan-2-yl]hex-4-en-3-yl] acetate
SMILESCC=CC(CC(Br)C1CC(Cl)C(CC=CC#N)O1)OC(C)=O
InChIInChI=1S/C16H21BrClNO3/c1-3-6-12(21-11(2)20)9-13(17)16-10-14(18)15(22-16)7-4-5-8-19/h3-6,12-16H,7,9-10H2,1-2H3
InChIKeyWJWKSDFHHIAJMV-UHFFFAOYSA-N
XLogP3.88
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.71
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-bromo-1-[4-chloro-5-(3-cyanoprop-2-enyl)oxolan-2-yl]hex-4-en-3-yl] acetate?
The IUPAC name of [1-bromo-1-[4-chloro-5-(3-cyanoprop-2-enyl)oxolan-2-yl]hex-4-en-3-yl] acetate (CID 163114878) is [1-bromo-1-[4-chloro-5-(3-cyanoprop-2-enyl)oxolan-2-yl]hex-4-en-3-yl] acetate.
What is the SMILES notation for [1-bromo-1-[4-chloro-5-(3-cyanoprop-2-enyl)oxolan-2-yl]hex-4-en-3-yl] acetate?
The canonical SMILES for [1-bromo-1-[4-chloro-5-(3-cyanoprop-2-enyl)oxolan-2-yl]hex-4-en-3-yl] acetate is CC=CC(CC(Br)C1CC(Cl)C(CC=CC#N)O1)OC(C)=O.
What is the InChIKey of [1-bromo-1-[4-chloro-5-(3-cyanoprop-2-enyl)oxolan-2-yl]hex-4-en-3-yl] acetate?
The InChIKey is WJWKSDFHHIAJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNO3/c1-3-6-12(21-11(2)20)9-13(17)16-10-14(18)15(22-16)7-4-5-8-19/h3-6,12-16H,7,9-10H2,1-2H3.
What are the key properties of [1-bromo-1-[4-chloro-5-(3-cyanoprop-2-enyl)oxolan-2-yl]hex-4-en-3-yl] acetate?
[1-bromo-1-[4-chloro-5-(3-cyanoprop-2-enyl)oxolan-2-yl]hex-4-en-3-yl] acetate has a molecular weight of 390.71 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-1-[4-chloro-5-(3-cyanoprop-2-enyl)oxolan-2-yl]hex-4-en-3-yl] acetate is sourced from PubChem (CID 163114878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).