cyclopropyl (Z)-7-[(5E)-5-[(E)-5-(3-methylphenyl)pent-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

C27H32O3 — CID 122660120

IUPACcyclopropyl (Z)-7-[(5E)-5-[(E)-5-(3-methylphenyl)pent-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCc1cccc(CC/C=C/C=C2/C(=O)C=CC2C/C=C\CCCC(=O)OC2CC2)c1
InChIInChI=1S/C27H32O3/c1-21-10-9-12-22(20-21)11-5-4-7-14-25-23(16-19-26(25)28)13-6-2-3-8-15-27(29)30-24-17-18-24/h2,4,6-7,9-10,12,14,16,19-20,23-24H,3,5,8,11,13,15,17-18H2,1H3/b6-2-,7-4+,25-14+
InChIKeyPRRILBJKSYBEKJ-WWIKDHAISA-N
MW404.55 g/mol
LogP5.99
Rot. Bonds11

About cyclopropyl (Z)-7-[(5E)-5-[(E)-5-(3-methylphenyl)pent-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

cyclopropyl (Z)-7-[(5E)-5-[(E)-5-(3-methylphenyl)pent-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (PubChem CID 122660120) has the molecular formula C27H32O3 and a molecular weight of 404.55 g/mol. Its IUPAC name is cyclopropyl (Z)-7-[(5E)-5-[(E)-5-(3-methylphenyl)pent-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namecyclopropyl (Z)-7-[(5E)-5-[(E)-5-(3-methylphenyl)pent-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
PubChem CID122660120
Molecular FormulaC27H32O3
Molecular Weight404.55 g/mol
Exact Mass404.24
IUPAC Namecyclopropyl (Z)-7-[(5E)-5-[(E)-5-(3-methylphenyl)pent-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCc1cccc(CC/C=C/C=C2/C(=O)C=CC2C/C=C\CCCC(=O)OC2CC2)c1
InChIInChI=1S/C27H32O3/c1-21-10-9-12-22(20-21)11-5-4-7-14-25-23(16-19-26(25)28)13-6-2-3-8-15-27(29)30-24-17-18-24/h2,4,6-7,9-10,12,14,16,19-20,23-24H,3,5,8,11,13,15,17-18H2,1H3/b6-2-,7-4+,25-14+
InChIKeyPRRILBJKSYBEKJ-WWIKDHAISA-N
XLogP5.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.99
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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Related Compounds

(4S,5E)-4-[(Z)-hept-2-enyl]-5-[(E)-hept-2-enylidene]cyclopent-2-en-1-one
CID 58060828
methane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid)
CID 160562187
butane;ethane;(5E)-5-[(E)-oct-2-enylidene]-4-[(E)-7-oxooct-2-enyl]cyclopent-2-en-1-one
CID 142538805
propan-2-yl 7-[5-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 123798653
15-(3-methylphenyl)pentadec-5-enoic acid
CID 54509091
ethyl (E)-5-(3-methylphenyl)pent-2-enoate
CID 140750372
N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide
CID 123267126
propan-2-yl 7-[5-[5-(1-bicyclo[1.1.1]pentanyl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 123217378
methyl 7-[2-[7-(oxan-2-yloxy)hept-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate
CID 139625810
N-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide
CID 123951180
methyl 8-phenyloct-5-enoate
CID 54063432
bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013

Frequently Asked Questions

What is the IUPAC name of cyclopropyl (Z)-7-[(5E)-5-[(E)-5-(3-methylphenyl)pent-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The IUPAC name of cyclopropyl (Z)-7-[(5E)-5-[(E)-5-(3-methylphenyl)pent-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (CID 122660120) is cyclopropyl (Z)-7-[(5E)-5-[(E)-5-(3-methylphenyl)pent-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.
What is the SMILES notation for cyclopropyl (Z)-7-[(5E)-5-[(E)-5-(3-methylphenyl)pent-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The canonical SMILES for cyclopropyl (Z)-7-[(5E)-5-[(E)-5-(3-methylphenyl)pent-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is Cc1cccc(CC/C=C/C=C2/C(=O)C=CC2C/C=C\CCCC(=O)OC2CC2)c1.
What is the InChIKey of cyclopropyl (Z)-7-[(5E)-5-[(E)-5-(3-methylphenyl)pent-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The InChIKey is PRRILBJKSYBEKJ-WWIKDHAISA-N. The full InChI is InChI=1S/C27H32O3/c1-21-10-9-12-22(20-21)11-5-4-7-14-25-23(16-19-26(25)28)13-6-2-3-8-15-27(29)30-24-17-18-24/h2,4,6-7,9-10,12,14,16,19-20,23-24H,3,5,8,11,13,15,17-18H2,1H3/b6-2-,7-4+,25-14+.
What are the key properties of cyclopropyl (Z)-7-[(5E)-5-[(E)-5-(3-methylphenyl)pent-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
cyclopropyl (Z)-7-[(5E)-5-[(E)-5-(3-methylphenyl)pent-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate has a molecular weight of 404.55 g/mol, XLogP of 5.99, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl (Z)-7-[(5E)-5-[(E)-5-(3-methylphenyl)pent-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is sourced from PubChem (CID 122660120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).