[(3R,5Z)-5-bromo-6-phenylhexa-1,5-dien-3-yl] acetate

C14H15BrO2 — CID 102255973

IUPAC[(3R,5Z)-5-bromo-6-phenylhexa-1,5-dien-3-yl] acetate
SMILESC=C[C@@H](C/C(Br)=C/c1ccccc1)OC(C)=O
InChIInChI=1S/C14H15BrO2/c1-3-14(17-11(2)16)10-13(15)9-12-7-5-4-6-8-12/h3-9,14H,1,10H2,2H3/b13-9-/t14-/m0/s1
InChIKeyBNJBRSVVQNFDDB-XXYUJHKVSA-N
MW295.18 g/mol
LogP3.93
Rot. Bonds5

About [(3R,5Z)-5-bromo-6-phenylhexa-1,5-dien-3-yl] acetate

[(3R,5Z)-5-bromo-6-phenylhexa-1,5-dien-3-yl] acetate (PubChem CID 102255973) has the molecular formula C14H15BrO2 and a molecular weight of 295.18 g/mol. Its IUPAC name is [(3R,5Z)-5-bromo-6-phenylhexa-1,5-dien-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5Z)-5-bromo-6-phenylhexa-1,5-dien-3-yl] acetate
PubChem CID102255973
Molecular FormulaC14H15BrO2
Molecular Weight295.18 g/mol
Exact Mass294.03
IUPAC Name[(3R,5Z)-5-bromo-6-phenylhexa-1,5-dien-3-yl] acetate
SMILESC=C[C@@H](C/C(Br)=C/c1ccccc1)OC(C)=O
InChIInChI=1S/C14H15BrO2/c1-3-14(17-11(2)16)10-13(15)9-12-7-5-4-6-8-12/h3-9,14H,1,10H2,2H3/b13-9-/t14-/m0/s1
InChIKeyBNJBRSVVQNFDDB-XXYUJHKVSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.93
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

(1Z,4R,5S)-2-bromo-5-methyl-1-phenylhepta-1,6-dien-4-ol
CID 135041087
3-acetyloxypent-4-enoic acid
CID 72978320
[(Z)-3-chloro-4-phenylbut-3-en-2-yl] acetate
CID 10823055
[(2R)-3-methyl-4-phenylbut-3-en-2-yl] acetate
CID 57372595
[(E)-2-bromobut-1-enyl]benzene
CID 15418577
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
(Z)-5-bromo-6-phenylhex-5-en-3-amine;hydrochloride
CID 170888527
[(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate
CID 54768294
[(3E,5E)-1-hydroxy-6-phenylhexa-3,5-dien-2-yl] acetate
CID 135015279
[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate
CID 92532320
1-chlorobut-3-en-2-yl acetate
CID 12671643
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
CID 15110556

Frequently Asked Questions

What is the IUPAC name of [(3R,5Z)-5-bromo-6-phenylhexa-1,5-dien-3-yl] acetate?
The IUPAC name of [(3R,5Z)-5-bromo-6-phenylhexa-1,5-dien-3-yl] acetate (CID 102255973) is [(3R,5Z)-5-bromo-6-phenylhexa-1,5-dien-3-yl] acetate.
What is the SMILES notation for [(3R,5Z)-5-bromo-6-phenylhexa-1,5-dien-3-yl] acetate?
The canonical SMILES for [(3R,5Z)-5-bromo-6-phenylhexa-1,5-dien-3-yl] acetate is C=C[C@@H](C/C(Br)=C/c1ccccc1)OC(C)=O.
What is the InChIKey of [(3R,5Z)-5-bromo-6-phenylhexa-1,5-dien-3-yl] acetate?
The InChIKey is BNJBRSVVQNFDDB-XXYUJHKVSA-N. The full InChI is InChI=1S/C14H15BrO2/c1-3-14(17-11(2)16)10-13(15)9-12-7-5-4-6-8-12/h3-9,14H,1,10H2,2H3/b13-9-/t14-/m0/s1.
What are the key properties of [(3R,5Z)-5-bromo-6-phenylhexa-1,5-dien-3-yl] acetate?
[(3R,5Z)-5-bromo-6-phenylhexa-1,5-dien-3-yl] acetate has a molecular weight of 295.18 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5Z)-5-bromo-6-phenylhexa-1,5-dien-3-yl] acetate is sourced from PubChem (CID 102255973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).