methyl (Z)-7-[(5R)-5-[(E)-3-oxo-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate

C30H34O3 — CID 67796858

IUPACmethyl (Z)-7-[(5R)-5-[(E)-3-oxo-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1=CCC(c2ccccc2)[C@H]1/C=C/C(=O)C(C)c1ccccc1
InChIInChI=1S/C30H34O3/c1-23(24-13-8-5-9-14-24)29(31)22-21-28-26(17-7-3-4-12-18-30(32)33-2)19-20-27(28)25-15-10-6-11-16-25/h3,5-11,13-16,19,21-23,27-28H,4,12,17-18,20H2,1-2H3/b7-3-,22-21+/t23?,27?,28-/m0/s1
InChIKeyXJKJCISFMXNNJZ-HMUMCRAVSA-N
MW442.60 g/mol
LogP6.94
Rot. Bonds11

About methyl (Z)-7-[(5R)-5-[(E)-3-oxo-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate

methyl (Z)-7-[(5R)-5-[(E)-3-oxo-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate (PubChem CID 67796858) has the molecular formula C30H34O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is methyl (Z)-7-[(5R)-5-[(E)-3-oxo-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(5R)-5-[(E)-3-oxo-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate
PubChem CID67796858
Molecular FormulaC30H34O3
Molecular Weight442.60 g/mol
Exact Mass442.25
IUPAC Namemethyl (Z)-7-[(5R)-5-[(E)-3-oxo-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1=CCC(c2ccccc2)[C@H]1/C=C/C(=O)C(C)c1ccccc1
InChIInChI=1S/C30H34O3/c1-23(24-13-8-5-9-14-24)29(31)22-21-28-26(17-7-3-4-12-18-30(32)33-2)19-20-27(28)25-15-10-6-11-16-25/h3,5-11,13-16,19,21-23,27-28H,4,12,17-18,20H2,1-2H3/b7-3-,22-21+/t23?,27?,28-/m0/s1
InChIKeyXJKJCISFMXNNJZ-HMUMCRAVSA-N
XLogP6.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(5R)-5-[(E)-3-oxo-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(5R)-5-[(E)-3-oxo-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate (CID 67796858) is methyl (Z)-7-[(5R)-5-[(E)-3-oxo-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(5R)-5-[(E)-3-oxo-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(5R)-5-[(E)-3-oxo-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate is COC(=O)CCC/C=C\CC1=CCC(c2ccccc2)[C@H]1/C=C/C(=O)C(C)c1ccccc1.
What is the InChIKey of methyl (Z)-7-[(5R)-5-[(E)-3-oxo-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate?
The InChIKey is XJKJCISFMXNNJZ-HMUMCRAVSA-N. The full InChI is InChI=1S/C30H34O3/c1-23(24-13-8-5-9-14-24)29(31)22-21-28-26(17-7-3-4-12-18-30(32)33-2)19-20-27(28)25-15-10-6-11-16-25/h3,5-11,13-16,19,21-23,27-28H,4,12,17-18,20H2,1-2H3/b7-3-,22-21+/t23?,27?,28-/m0/s1.
What are the key properties of methyl (Z)-7-[(5R)-5-[(E)-3-oxo-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate?
methyl (Z)-7-[(5R)-5-[(E)-3-oxo-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate has a molecular weight of 442.60 g/mol, XLogP of 6.94, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(5R)-5-[(E)-3-oxo-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 67796858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).