methyl (E)-7-[(2S)-4-bromo-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

C21H29BrO4 — CID 162887241

IUPACmethyl (E)-7-[(2S)-4-bromo-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
SMILESCCCCC/C=C\C[C@]1(O)C=C(Br)C(=O)C1=C/C=C/CCCC(=O)OC
InChIInChI=1S/C21H29BrO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3/b10-7+,12-9-,17-13?/t21-/m0/s1
InChIKeySEUGRXZAXYVQIH-HAABTCRPSA-N
MW425.36 g/mol
LogP4.93
Rot. Bonds11

About methyl (E)-7-[(2S)-4-bromo-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

methyl (E)-7-[(2S)-4-bromo-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (PubChem CID 162887241) has the molecular formula C21H29BrO4 and a molecular weight of 425.36 g/mol. Its IUPAC name is methyl (E)-7-[(2S)-4-bromo-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[(2S)-4-bromo-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
PubChem CID162887241
Molecular FormulaC21H29BrO4
Molecular Weight425.36 g/mol
Exact Mass424.12
IUPAC Namemethyl (E)-7-[(2S)-4-bromo-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
SMILESCCCCC/C=C\C[C@]1(O)C=C(Br)C(=O)C1=C/C=C/CCCC(=O)OC
InChIInChI=1S/C21H29BrO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3/b10-7+,12-9-,17-13?/t21-/m0/s1
InChIKeySEUGRXZAXYVQIH-HAABTCRPSA-N
XLogP4.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E,7E)-7-[2-acetyloxy-4-bromo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 22833114
methyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 162979421
methyl (E)-7-[(2R)-2-acetyloxy-4-iodo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 162965876
methyl (E,7Z)-7-[(2R)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 11270176
methyl (E,7Z)-7-[2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 22833118
methyl (E,7Z)-7-[2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 10249698
methyl (Z)-undec-5-enoate
CID 11469683
methyl (E,7Z)-7-[4-chloro-2-[(Z)-oct-2-enyl]-2-(oxan-2-yloxy)-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 10600237
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
methyl dodec-5-enoate
CID 86010951
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl (E)-octadec-7-enoate
CID 5364440

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[(2S)-4-bromo-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The IUPAC name of methyl (E)-7-[(2S)-4-bromo-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (CID 162887241) is methyl (E)-7-[(2S)-4-bromo-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.
What is the SMILES notation for methyl (E)-7-[(2S)-4-bromo-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The canonical SMILES for methyl (E)-7-[(2S)-4-bromo-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is CCCCC/C=C\C[C@]1(O)C=C(Br)C(=O)C1=C/C=C/CCCC(=O)OC.
What is the InChIKey of methyl (E)-7-[(2S)-4-bromo-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The InChIKey is SEUGRXZAXYVQIH-HAABTCRPSA-N. The full InChI is InChI=1S/C21H29BrO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3/b10-7+,12-9-,17-13?/t21-/m0/s1.
What are the key properties of methyl (E)-7-[(2S)-4-bromo-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
methyl (E)-7-[(2S)-4-bromo-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate has a molecular weight of 425.36 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[(2S)-4-bromo-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is sourced from PubChem (CID 162887241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).