[5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate

C17H23BrO3 — CID 73089078

IUPAC[5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate
SMILESC#CC=CCC1OC(C(Br)CC=CCC)CC1OC(C)=O
InChIInChI=1S/C17H23BrO3/c1-4-6-8-10-14(18)16-12-17(20-13(3)19)15(21-16)11-9-7-5-2/h2,6-9,14-17H,4,10-12H2,1,3H3
InChIKeyBUFQJMZKMZGEFE-UHFFFAOYSA-N
MW355.27 g/mol
LogP3.77
Rot. Bonds7

About [5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate

[5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate (PubChem CID 73089078) has the molecular formula C17H23BrO3 and a molecular weight of 355.27 g/mol. Its IUPAC name is [5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate
PubChem CID73089078
Molecular FormulaC17H23BrO3
Molecular Weight355.27 g/mol
Exact Mass354.08
IUPAC Name[5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate
SMILESC#CC=CCC1OC(C(Br)CC=CCC)CC1OC(C)=O
InChIInChI=1S/C17H23BrO3/c1-4-6-8-10-14(18)16-12-17(20-13(3)19)15(21-16)11-9-7-5-2/h2,6-9,14-17H,4,10-12H2,1,3H3
InChIKeyBUFQJMZKMZGEFE-UHFFFAOYSA-N
XLogP3.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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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Related Compounds

[(2R,4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate
CID 643642
[(2R,3R,5R)-5-[(E,1S)-1-hydroxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate
CID 11405870
[(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate
CID 162801105
[(2R,4R,5R,8R)-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-5-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl] acetate
CID 163188309
[(2S,3R,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(2Z,5E)-octa-2,5-dienyl]oxolan-3-yl] acetate
CID 162942096
[2-(2-acetyloxy-3-bromooct-5-enyl)-5-propa-1,2-dienoxyoxolan-3-yl] acetate
CID 163006775
(1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[4.2.1]nonane
CID 102014197
(1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane
CID 22832510
(1R,3R,5R,6R,8S)-5-bromo-3-[(1S)-1-bromopropyl]-8-[(Z)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.1]nonane
CID 163013620
(1R,3R,5R,6R,8S)-5-bromo-3-[(1S)-1-bromopropyl]-8-pent-2-en-4-ynyl-2,7-dioxabicyclo[4.2.1]nonane
CID 163013626
[(E,1S)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate
CID 163003976
[(2R,4R,5R,6Z,8R)-4-bromo-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-3,4,5,8-tetrahydro-2H-oxocin-5-yl] acetate
CID 163107099

Frequently Asked Questions

What is the IUPAC name of [5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate?
The IUPAC name of [5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate (CID 73089078) is [5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate.
What is the SMILES notation for [5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate?
The canonical SMILES for [5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate is C#CC=CCC1OC(C(Br)CC=CCC)CC1OC(C)=O.
What is the InChIKey of [5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate?
The InChIKey is BUFQJMZKMZGEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO3/c1-4-6-8-10-14(18)16-12-17(20-13(3)19)15(21-16)11-9-7-5-2/h2,6-9,14-17H,4,10-12H2,1,3H3.
What are the key properties of [5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate?
[5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate has a molecular weight of 355.27 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate is sourced from PubChem (CID 73089078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).