[(2S,3Z)-4-bromohexa-3,5-dien-2-yl] prop-2-enoate

C9H11BrO2 — CID 11817103

IUPAC[(2S,3Z)-4-bromohexa-3,5-dien-2-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H](C)/C=C(\Br)C=C
InChIInChI=1S/C9H11BrO2/c1-4-8(10)6-7(3)12-9(11)5-2/h4-7H,1-2H2,3H3/b8-6-/t7-/m0/s1
InChIKeyICVKWJHCEVGXGM-VQKCLUMFSA-N
MW231.09 g/mol
LogP2.57
Rot. Bonds4

About [(2S,3Z)-4-bromohexa-3,5-dien-2-yl] prop-2-enoate

[(2S,3Z)-4-bromohexa-3,5-dien-2-yl] prop-2-enoate (PubChem CID 11817103) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is [(2S,3Z)-4-bromohexa-3,5-dien-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[(2S,3Z)-4-bromohexa-3,5-dien-2-yl] prop-2-enoate
PubChem CID11817103
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name[(2S,3Z)-4-bromohexa-3,5-dien-2-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H](C)/C=C(\Br)C=C
InChIInChI=1S/C9H11BrO2/c1-4-8(10)6-7(3)12-9(11)5-2/h4-7H,1-2H2,3H3/b8-6-/t7-/m0/s1
InChIKeyICVKWJHCEVGXGM-VQKCLUMFSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3Z)-4-bromohexa-3,5-dien-2-yl] prop-2-enoate?
The IUPAC name of [(2S,3Z)-4-bromohexa-3,5-dien-2-yl] prop-2-enoate (CID 11817103) is [(2S,3Z)-4-bromohexa-3,5-dien-2-yl] prop-2-enoate.
What is the SMILES notation for [(2S,3Z)-4-bromohexa-3,5-dien-2-yl] prop-2-enoate?
The canonical SMILES for [(2S,3Z)-4-bromohexa-3,5-dien-2-yl] prop-2-enoate is C=CC(=O)O[C@@H](C)/C=C(\Br)C=C.
What is the InChIKey of [(2S,3Z)-4-bromohexa-3,5-dien-2-yl] prop-2-enoate?
The InChIKey is ICVKWJHCEVGXGM-VQKCLUMFSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-4-8(10)6-7(3)12-9(11)5-2/h4-7H,1-2H2,3H3/b8-6-/t7-/m0/s1.
What are the key properties of [(2S,3Z)-4-bromohexa-3,5-dien-2-yl] prop-2-enoate?
[(2S,3Z)-4-bromohexa-3,5-dien-2-yl] prop-2-enoate has a molecular weight of 231.09 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3Z)-4-bromohexa-3,5-dien-2-yl] prop-2-enoate is sourced from PubChem (CID 11817103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).