[4-oxo-1-[4-(5-oxooxolan-2-yl)butyl]-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] acetate

C20H28O5 — CID 51136449

IUPAC[4-oxo-1-[4-(5-oxooxolan-2-yl)butyl]-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] acetate
SMILESCC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O
InChIInChI=1S/C20H28O5/c1-3-4-5-9-17-18(22)12-14-20(17,25-15(2)21)13-7-6-8-16-10-11-19(23)24-16/h4-5,12,14,16-17H,3,6-11,13H2,1-2H3/b5-4-
InChIKeyARNKLTDIWFIVMO-PLNGDYQASA-N
MW348.44 g/mol
LogP3.67
Rot. Bonds9

About [4-oxo-1-[4-(5-oxooxolan-2-yl)butyl]-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] acetate

[4-oxo-1-[4-(5-oxooxolan-2-yl)butyl]-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] acetate (PubChem CID 51136449) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [4-oxo-1-[4-(5-oxooxolan-2-yl)butyl]-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[4-oxo-1-[4-(5-oxooxolan-2-yl)butyl]-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] acetate
PubChem CID51136449
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[4-oxo-1-[4-(5-oxooxolan-2-yl)butyl]-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] acetate
SMILESCC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O
InChIInChI=1S/C20H28O5/c1-3-4-5-9-17-18(22)12-14-20(17,25-15(2)21)13-7-6-8-16-10-11-19(23)24-16/h4-5,12,14,16-17H,3,6-11,13H2,1-2H3/b5-4-
InChIKeyARNKLTDIWFIVMO-PLNGDYQASA-N
XLogP3.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-oxo-1-[4-(5-oxooxolan-2-yl)butyl]-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] acetate with MolForge

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Related Compounds

Brevilin A
CID 12302076
Secotanapartholide B
CID 10265551
Cembratetraene-16,2:19,6-diolide
CID 23815258
3,7,11,15(17)-Cembratetraene-16,2:19,6-diolide
CID 6451060
Secotanapartholide A
CID 10356188
MKN-003a
CID 11075054
6-(1-(Acetyloxy)-3-oxobutyl)-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-2H-cyclohepta(b)furan-2-one
CID 160533
Ovatodiolide
CID 38347030
[(1S)-3-methylidene-1-[(2S,3S)-4-methylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]-5-oxooxolan-3-yl]-4-oxopentyl] (Z)-2-methylbut-2-enoate
CID 137635599
6-((1S,5R)-5-heptyl-4-oxocyclopent-2-enyloxy)hexanoic acid
CID 16046722
13-Epi-Scabrolide C
CID 11078957
11,13-Dihydrohelenalin tiglate
CID 5281483

Frequently Asked Questions

What is the IUPAC name of [4-oxo-1-[4-(5-oxooxolan-2-yl)butyl]-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] acetate?
The IUPAC name of [4-oxo-1-[4-(5-oxooxolan-2-yl)butyl]-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] acetate (CID 51136449) is [4-oxo-1-[4-(5-oxooxolan-2-yl)butyl]-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [4-oxo-1-[4-(5-oxooxolan-2-yl)butyl]-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [4-oxo-1-[4-(5-oxooxolan-2-yl)butyl]-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] acetate is CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O.
What is the InChIKey of [4-oxo-1-[4-(5-oxooxolan-2-yl)butyl]-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] acetate?
The InChIKey is ARNKLTDIWFIVMO-PLNGDYQASA-N. The full InChI is InChI=1S/C20H28O5/c1-3-4-5-9-17-18(22)12-14-20(17,25-15(2)21)13-7-6-8-16-10-11-19(23)24-16/h4-5,12,14,16-17H,3,6-11,13H2,1-2H3/b5-4-.
What are the key properties of [4-oxo-1-[4-(5-oxooxolan-2-yl)butyl]-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] acetate?
[4-oxo-1-[4-(5-oxooxolan-2-yl)butyl]-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] acetate has a molecular weight of 348.44 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-1-[4-(5-oxooxolan-2-yl)butyl]-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 51136449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).