[(Z,1E)-1-(2-methyl-5-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate

C21H30O3 — CID 130467648

IUPAC[(Z,1E)-1-(2-methyl-5-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OC(C/C=C\CC)C/C=C1/C(=O)C=CC1C
InChIInChI=1S/C21H30O3/c1-4-6-8-10-12-21(23)24-18(11-9-7-5-2)14-15-19-17(3)13-16-20(19)22/h4,6-7,9,13,15-18H,5,8,10-12,14H2,1-3H3/b6-4-,9-7-,19-15+
InChIKeyWXSWNPAZGCINPY-WEYFEMHISA-N
MW330.47 g/mol
LogP5.09
Rot. Bonds10

About [(Z,1E)-1-(2-methyl-5-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate

[(Z,1E)-1-(2-methyl-5-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate (PubChem CID 130467648) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is [(Z,1E)-1-(2-methyl-5-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate.

Molecular Properties

Compound Name[(Z,1E)-1-(2-methyl-5-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate
PubChem CID130467648
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name[(Z,1E)-1-(2-methyl-5-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OC(C/C=C\CC)C/C=C1/C(=O)C=CC1C
InChIInChI=1S/C21H30O3/c1-4-6-8-10-12-21(23)24-18(11-9-7-5-2)14-15-19-17(3)13-16-20(19)22/h4,6-7,9,13,15-18H,5,8,10-12,14H2,1-3H3/b6-4-,9-7-,19-15+
InChIKeyWXSWNPAZGCINPY-WEYFEMHISA-N
XLogP5.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.09
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 [(Z,1E)-1-(2-methyl-5-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate?
The IUPAC name of [(Z,1E)-1-(2-methyl-5-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate (CID 130467648) is [(Z,1E)-1-(2-methyl-5-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate.
What is the SMILES notation for [(Z,1E)-1-(2-methyl-5-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate?
The canonical SMILES for [(Z,1E)-1-(2-methyl-5-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate is C/C=C\CCCC(=O)OC(C/C=C\CC)C/C=C1/C(=O)C=CC1C.
What is the InChIKey of [(Z,1E)-1-(2-methyl-5-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate?
The InChIKey is WXSWNPAZGCINPY-WEYFEMHISA-N. The full InChI is InChI=1S/C21H30O3/c1-4-6-8-10-12-21(23)24-18(11-9-7-5-2)14-15-19-17(3)13-16-20(19)22/h4,6-7,9,13,15-18H,5,8,10-12,14H2,1-3H3/b6-4-,9-7-,19-15+.
What are the key properties of [(Z,1E)-1-(2-methyl-5-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate?
[(Z,1E)-1-(2-methyl-5-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate has a molecular weight of 330.47 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,1E)-1-(2-methyl-5-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate is sourced from PubChem (CID 130467648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).