4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoic acid

C20H28O4 — CID 11279009

IUPAC4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoic acid
SMILESCCCCC/C=C\C[C@H]1C=CC(=O)/C1=C/[C@H]1O[C@@H]1CCCC(=O)O
InChIInChI=1S/C20H28O4/c1-2-3-4-5-6-7-9-15-12-13-17(21)16(15)14-19-18(24-19)10-8-11-20(22)23/h6-7,12-15,18-19H,2-5,8-11H2,1H3,(H,22,23)/b7-6-,16-14+/t15-,18+,19+/m0/s1
InChIKeyOLORIVCLQTVGGC-UYMWDNJASA-N
MW332.44 g/mol
LogP4.22
Rot. Bonds11

About 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoic acid

4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoic acid (PubChem CID 11279009) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoic acid
PubChem CID11279009
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoic acid
SMILESCCCCC/C=C\C[C@H]1C=CC(=O)/C1=C/[C@H]1O[C@@H]1CCCC(=O)O
InChIInChI=1S/C20H28O4/c1-2-3-4-5-6-7-9-15-12-13-17(21)16(15)14-19-18(24-19)10-8-11-20(22)23/h6-7,12-15,18-19H,2-5,8-11H2,1H3,(H,22,23)/b7-6-,16-14+/t15-,18+,19+/m0/s1
InChIKeyOLORIVCLQTVGGC-UYMWDNJASA-N
XLogP4.22
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoic acid?
The IUPAC name of 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoic acid (CID 11279009) is 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoic acid.
What is the SMILES notation for 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoic acid?
The canonical SMILES for 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoic acid is CCCCC/C=C\C[C@H]1C=CC(=O)/C1=C/[C@H]1O[C@@H]1CCCC(=O)O.
What is the InChIKey of 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoic acid?
The InChIKey is OLORIVCLQTVGGC-UYMWDNJASA-N. The full InChI is InChI=1S/C20H28O4/c1-2-3-4-5-6-7-9-15-12-13-17(21)16(15)14-19-18(24-19)10-8-11-20(22)23/h6-7,12-15,18-19H,2-5,8-11H2,1H3,(H,22,23)/b7-6-,16-14+/t15-,18+,19+/m0/s1.
What are the key properties of 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoic acid?
4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoic acid has a molecular weight of 332.44 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R)-3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoic acid is sourced from PubChem (CID 11279009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).