[(2Z)-2-(4-oxocyclopent-2-en-1-ylidene)hex-5-enyl] acetate

C13H16O3 — CID 10513116

IUPAC[(2Z)-2-(4-oxocyclopent-2-en-1-ylidene)hex-5-enyl] acetate
SMILESC=CCC/C(COC(C)=O)=C1/C=CC(=O)C1
InChIInChI=1S/C13H16O3/c1-3-4-5-12(9-16-10(2)14)11-6-7-13(15)8-11/h3,6-7H,1,4-5,8-9H2,2H3/b12-11+
InChIKeyKALTYPAFLVPTBG-VAWYXSNFSA-N
MW220.27 g/mol
LogP2.34
Rot. Bonds5

About [(2Z)-2-(4-oxocyclopent-2-en-1-ylidene)hex-5-enyl] acetate

[(2Z)-2-(4-oxocyclopent-2-en-1-ylidene)hex-5-enyl] acetate (PubChem CID 10513116) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is [(2Z)-2-(4-oxocyclopent-2-en-1-ylidene)hex-5-enyl] acetate.

Molecular Properties

Compound Name[(2Z)-2-(4-oxocyclopent-2-en-1-ylidene)hex-5-enyl] acetate
PubChem CID10513116
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name[(2Z)-2-(4-oxocyclopent-2-en-1-ylidene)hex-5-enyl] acetate
SMILESC=CCC/C(COC(C)=O)=C1/C=CC(=O)C1
InChIInChI=1S/C13H16O3/c1-3-4-5-12(9-16-10(2)14)11-6-7-13(15)8-11/h3,6-7H,1,4-5,8-9H2,2H3/b12-11+
InChIKeyKALTYPAFLVPTBG-VAWYXSNFSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tuberatolide A
CID 50993673
(5-oxocyclopenten-1-yl)methyl (E)-but-2-enoate
CID 10397387
T39Butenolide
CID 76322782
methyl (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoate
CID 131243397
Asteriscunolide A
CID 13919624
(4Z,7E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919626
(4E,7E,10S)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919627
Chabrolobenzoquinone F
CID 5326353
Manshurolide
CID 14527198
(3E,5S)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)tetrahydrofuran-2-one
CID 44179793
5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 126219
Berkedienolactone
CID 57379199

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-(4-oxocyclopent-2-en-1-ylidene)hex-5-enyl] acetate?
The IUPAC name of [(2Z)-2-(4-oxocyclopent-2-en-1-ylidene)hex-5-enyl] acetate (CID 10513116) is [(2Z)-2-(4-oxocyclopent-2-en-1-ylidene)hex-5-enyl] acetate.
What is the SMILES notation for [(2Z)-2-(4-oxocyclopent-2-en-1-ylidene)hex-5-enyl] acetate?
The canonical SMILES for [(2Z)-2-(4-oxocyclopent-2-en-1-ylidene)hex-5-enyl] acetate is C=CCC/C(COC(C)=O)=C1/C=CC(=O)C1.
What is the InChIKey of [(2Z)-2-(4-oxocyclopent-2-en-1-ylidene)hex-5-enyl] acetate?
The InChIKey is KALTYPAFLVPTBG-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-4-5-12(9-16-10(2)14)11-6-7-13(15)8-11/h3,6-7H,1,4-5,8-9H2,2H3/b12-11+.
What are the key properties of [(2Z)-2-(4-oxocyclopent-2-en-1-ylidene)hex-5-enyl] acetate?
[(2Z)-2-(4-oxocyclopent-2-en-1-ylidene)hex-5-enyl] acetate has a molecular weight of 220.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-(4-oxocyclopent-2-en-1-ylidene)hex-5-enyl] acetate is sourced from PubChem (CID 10513116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).