propan-2-yl 7-[5-[5-(1-bicyclo[1.1.1]pentanyl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

C25H36O4 — CID 123217378

IUPACpropan-2-yl 7-[5-[5-(1-bicyclo[1.1.1]pentanyl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CCC1C=CC(=O)C1=CCC(O)CCC12CC(C1)C2
InChIInChI=1S/C25H36O4/c1-18(2)29-24(28)8-6-4-3-5-7-20-9-12-23(27)22(20)11-10-21(26)13-14-25-15-19(16-25)17-25/h3,5,9,11-12,18-21,26H,4,6-8,10,13-17H2,1-2H3
InChIKeyCYHGWLFADDFCRV-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.07
Rot. Bonds12

About propan-2-yl 7-[5-[5-(1-bicyclo[1.1.1]pentanyl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

propan-2-yl 7-[5-[5-(1-bicyclo[1.1.1]pentanyl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (PubChem CID 123217378) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is propan-2-yl 7-[5-[5-(1-bicyclo[1.1.1]pentanyl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[5-[5-(1-bicyclo[1.1.1]pentanyl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
PubChem CID123217378
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Namepropan-2-yl 7-[5-[5-(1-bicyclo[1.1.1]pentanyl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CCC1C=CC(=O)C1=CCC(O)CCC12CC(C1)C2
InChIInChI=1S/C25H36O4/c1-18(2)29-24(28)8-6-4-3-5-7-20-9-12-23(27)22(20)11-10-21(26)13-14-25-15-19(16-25)17-25/h3,5,9,11-12,18-21,26H,4,6-8,10,13-17H2,1-2H3
InChIKeyCYHGWLFADDFCRV-UHFFFAOYSA-N
XLogP5.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

propan-2-yl 7-[5-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 123798653
(E)-7-[(5Z)-5-(3-hydroxyoctylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 5353560
7-[(1S,5E)-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 134689039
methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 145374127
(Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 71497989
7-[5-(3-hydroxyoct-5-ynylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 123335441
N-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide
CID 123951180
methyl (Z)-6-[(1R,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enoate
CID 155809003
methyl (Z)-7-[(1S,5E)-5-[(E)-dodec-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 101429474
cyclopropyl (Z)-7-[(5E)-5-[(E)-5-(3-methylphenyl)pent-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 122660120
(Z)-7-[(1S,5E)-3-ethyl-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 130467643
propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 129189371

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[5-[5-(1-bicyclo[1.1.1]pentanyl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The IUPAC name of 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) is propan-2-yl 7-[5-[5-(1-bicyclo[1.1.1]pentanyl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.
What is the SMILES notation for propan-2-yl 7-[5-[5-(1-bicyclo[1.1.1]pentanyl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The canonical SMILES for propan-2-yl 7-[5-[5-(1-bicyclo[1.1.1]pentanyl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is CC(C)OC(=O)CCCC=CCC1C=CC(=O)C1=CCC(O)CCC12CC(C1)C2.
What is the InChIKey of propan-2-yl 7-[5-[5-(1-bicyclo[1.1.1]pentanyl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The InChIKey is CYHGWLFADDFCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-18(2)29-24(28)8-6-4-3-5-7-20-9-12-23(27)22(20)11-10-21(26)13-14-25-15-19(16-25)17-25/h3,5,9,11-12,18-21,26H,4,6-8,10,13-17H2,1-2H3.
What are the key properties of propan-2-yl 7-[5-[5-(1-bicyclo[1.1.1]pentanyl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
propan-2-yl 7-[5-[5-(1-bicyclo[1.1.1]pentanyl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate has a molecular weight of 400.56 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[5-[5-(1-bicyclo[1.1.1]pentanyl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is sourced from PubChem (CID 123217378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).