methyl (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate

C21H32O3 — CID 10735348

IUPACmethyl (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate
SMILESCCCCCC/C=C/[C@@H]1C=CC(=O)/C1=C/CCCCCC(=O)OC
InChIInChI=1S/C21H32O3/c1-3-4-5-6-7-10-13-18-16-17-20(22)19(18)14-11-8-9-12-15-21(23)24-2/h10,13-14,16-18H,3-9,11-12,15H2,1-2H3/b13-10+,19-14+/t18-/m1/s1
InChIKeyZCZKCNMVKKKMNI-MPZMTSDYSA-N
MW332.48 g/mol
LogP5.32
Rot. Bonds12

About methyl (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate

methyl (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate (PubChem CID 10735348) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate.

Molecular Properties

Compound Namemethyl (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate
PubChem CID10735348
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate
SMILESCCCCCC/C=C/[C@@H]1C=CC(=O)/C1=C/CCCCCC(=O)OC
InChIInChI=1S/C21H32O3/c1-3-4-5-6-7-10-13-18-16-17-20(22)19(18)14-11-8-9-12-15-21(23)24-2/h10,13-14,16-18H,3-9,11-12,15H2,1-2H3/b13-10+,19-14+/t18-/m1/s1
InChIKeyZCZKCNMVKKKMNI-MPZMTSDYSA-N
XLogP5.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.32
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 (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate?
The IUPAC name of methyl (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate (CID 10735348) is methyl (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate.
What is the SMILES notation for methyl (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate?
The canonical SMILES for methyl (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate is CCCCCC/C=C/[C@@H]1C=CC(=O)/C1=C/CCCCCC(=O)OC.
What is the InChIKey of methyl (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate?
The InChIKey is ZCZKCNMVKKKMNI-MPZMTSDYSA-N. The full InChI is InChI=1S/C21H32O3/c1-3-4-5-6-7-10-13-18-16-17-20(22)19(18)14-11-8-9-12-15-21(23)24-2/h10,13-14,16-18H,3-9,11-12,15H2,1-2H3/b13-10+,19-14+/t18-/m1/s1.
What are the key properties of methyl (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate?
methyl (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate has a molecular weight of 332.48 g/mol, XLogP of 5.32, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate is sourced from PubChem (CID 10735348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).