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

C20H28O4 — CID 138979700

IUPAC4-[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/C1OC1CCCC(=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-JEEBXRJISA-N
MW332.44 g/mol
LogP4.22
Rot. Bonds11

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

4-[3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoic acid (PubChem CID 138979700) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 4-[3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoic acid
PubChem CID138979700
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name4-[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/C1OC1CCCC(=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-JEEBXRJISA-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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Related Compounds

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CID 25015150
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4-[(2R,3R)-3-[(E)-[(2R,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentylidene]methyl]oxiran-2-yl]butanoic acid
CID 73355610
(3aR,6E,10Z,14E,15aR)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
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(3aS,6E,10E,14E,15aS)-2,3,3a,4,5,8,9,12,13,15a-Decahydro-6,14-dimethyl-3-methylene-2-oxocyclotetradeca(b)furan-10-carboxylic acid
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[(3aS,5S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] acetate
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[(3aR,4R,5R,6E,10E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (E)-2-methylbut-2-enoate
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Frequently Asked Questions

What is the IUPAC name of 4-[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-[3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoic acid (CID 138979700) is 4-[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-[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-[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/C1OC1CCCC(=O)O.
What is the InChIKey of 4-[3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoic acid?
The InChIKey is OLORIVCLQTVGGC-JEEBXRJISA-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-[3-[(E)-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoic acid?
4-[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-[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 138979700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).