[(Z,2S)-4-bromo-4-(cyclohexen-1-yl)but-3-en-2-yl] prop-2-enoate

C13H17BrO2 — CID 11358091

IUPAC[(Z,2S)-4-bromo-4-(cyclohexen-1-yl)but-3-en-2-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H](C)/C=C(\Br)C1=CCCCC1
InChIInChI=1S/C13H17BrO2/c1-3-13(15)16-10(2)9-12(14)11-7-5-4-6-8-11/h3,7,9-10H,1,4-6,8H2,2H3/b12-9-/t10-/m0/s1
InChIKeyJYLYXBQHMICSEW-JMZICWNOSA-N
MW285.18 g/mol
LogP3.88
Rot. Bonds4

About [(Z,2S)-4-bromo-4-(cyclohexen-1-yl)but-3-en-2-yl] prop-2-enoate

[(Z,2S)-4-bromo-4-(cyclohexen-1-yl)but-3-en-2-yl] prop-2-enoate (PubChem CID 11358091) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is [(Z,2S)-4-bromo-4-(cyclohexen-1-yl)but-3-en-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[(Z,2S)-4-bromo-4-(cyclohexen-1-yl)but-3-en-2-yl] prop-2-enoate
PubChem CID11358091
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name[(Z,2S)-4-bromo-4-(cyclohexen-1-yl)but-3-en-2-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H](C)/C=C(\Br)C1=CCCCC1
InChIInChI=1S/C13H17BrO2/c1-3-13(15)16-10(2)9-12(14)11-7-5-4-6-8-11/h3,7,9-10H,1,4-6,8H2,2H3/b12-9-/t10-/m0/s1
InChIKeyJYLYXBQHMICSEW-JMZICWNOSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(Z,2S)-4-bromo-4-(cyclohexen-1-yl)but-3-en-2-yl] prop-2-enoate with MolForge

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Related Compounds

1-(cycloocten-1-yl)-2,3-dimethylbutan-1-one
CID 106655769
(2S)-2-bromo-1-(cyclopenten-1-yl)propan-1-one
CID 86337331
4-methylhex-3-en-2-yl prop-2-enoate
CID 54216045
2-amino-1-(cyclohepten-1-yl)propan-1-one
CID 106655132
(2E,4Z)-1-(cyclohexen-1-yl)-2-methylhepta-2,4,6-trien-1-one
CID 166648439
2-(cyclohexen-1-yl)-N-propan-2-ylprop-2-enamide
CID 102343479
[(E)-pent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate
CID 20709372
[1,2-di(cyclopenten-1-yl)-1-oxopropan-2-yl] prop-2-enoate
CID 67938353
methyl cyclododecene-1-carboxylate
CID 54564642
2,2,2-tris[[(1E)-cyclodecen-1-yl]oxy]ethyl prop-2-enoate
CID 141263807
1-(cyclohexen-1-yl)propane-1,2-dione
CID 68719323
[(E)-2-bromo-2-(cyclohexen-1-yl)ethenyl]selanylbenzene
CID 46832176

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-4-bromo-4-(cyclohexen-1-yl)but-3-en-2-yl] prop-2-enoate?
The IUPAC name of [(Z,2S)-4-bromo-4-(cyclohexen-1-yl)but-3-en-2-yl] prop-2-enoate (CID 11358091) is [(Z,2S)-4-bromo-4-(cyclohexen-1-yl)but-3-en-2-yl] prop-2-enoate.
What is the SMILES notation for [(Z,2S)-4-bromo-4-(cyclohexen-1-yl)but-3-en-2-yl] prop-2-enoate?
The canonical SMILES for [(Z,2S)-4-bromo-4-(cyclohexen-1-yl)but-3-en-2-yl] prop-2-enoate is C=CC(=O)O[C@@H](C)/C=C(\Br)C1=CCCCC1.
What is the InChIKey of [(Z,2S)-4-bromo-4-(cyclohexen-1-yl)but-3-en-2-yl] prop-2-enoate?
The InChIKey is JYLYXBQHMICSEW-JMZICWNOSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-3-13(15)16-10(2)9-12(14)11-7-5-4-6-8-11/h3,7,9-10H,1,4-6,8H2,2H3/b12-9-/t10-/m0/s1.
What are the key properties of [(Z,2S)-4-bromo-4-(cyclohexen-1-yl)but-3-en-2-yl] prop-2-enoate?
[(Z,2S)-4-bromo-4-(cyclohexen-1-yl)but-3-en-2-yl] prop-2-enoate has a molecular weight of 285.18 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-4-bromo-4-(cyclohexen-1-yl)but-3-en-2-yl] prop-2-enoate is sourced from PubChem (CID 11358091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).