[(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate

C13H12Br2O2 — CID 72711911

IUPAC[(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate
SMILESC=CC[C@@H](C=C(Br)Br)OC(=O)c1ccccc1
InChIInChI=1S/C13H12Br2O2/c1-2-6-11(9-12(14)15)17-13(16)10-7-4-3-5-8-10/h2-5,7-9,11H,1,6H2/t11-/m0/s1
InChIKeyDTQZBBHGQHXOKZ-NSHDSACASA-N
MW360.05 g/mol
LogP4.42
Rot. Bonds5

About [(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate

[(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate (PubChem CID 72711911) has the molecular formula C13H12Br2O2 and a molecular weight of 360.05 g/mol. Its IUPAC name is [(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate.

Molecular Properties

Compound Name[(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate
PubChem CID72711911
Molecular FormulaC13H12Br2O2
Molecular Weight360.05 g/mol
Exact Mass357.92
IUPAC Name[(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate
SMILESC=CC[C@@H](C=C(Br)Br)OC(=O)c1ccccc1
InChIInChI=1S/C13H12Br2O2/c1-2-6-11(9-12(14)15)17-13(16)10-7-4-3-5-8-10/h2-5,7-9,11H,1,6H2/t11-/m0/s1
InChIKeyDTQZBBHGQHXOKZ-NSHDSACASA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.05
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1E,3S)-1-bromohexa-1,5-dien-3-yl] benzoate
CID 72711907
[(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate
CID 134930488
5-hydroxypent-1-en-3-yl benzoate
CID 14375637
(6-oxo-6-phenylhex-1-en-3-yl) benzoate
CID 132598620
[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate
CID 69305019
[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate
CID 14504024
dodeca-1,7,11-trien-3-yl benzoate
CID 154146161
[1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate
CID 12066047
1-bromoundec-10-enyl benzoate
CID 169432361
[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate
CID 139697958
[3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate
CID 18330840

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate?
The IUPAC name of [(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate (CID 72711911) is [(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate.
What is the SMILES notation for [(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate?
The canonical SMILES for [(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate is C=CC[C@@H](C=C(Br)Br)OC(=O)c1ccccc1.
What is the InChIKey of [(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate?
The InChIKey is DTQZBBHGQHXOKZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H12Br2O2/c1-2-6-11(9-12(14)15)17-13(16)10-7-4-3-5-8-10/h2-5,7-9,11H,1,6H2/t11-/m0/s1.
What are the key properties of [(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate?
[(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate has a molecular weight of 360.05 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate is sourced from PubChem (CID 72711911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).