(3E)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)oxolan-2-one

C13H18O3 — CID 139255406

IUPAC(3E)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)oxolan-2-one
SMILESCC(=O)CC/C=C1\CC(C=C(C)C)OC1=O
InChIInChI=1S/C13H18O3/c1-9(2)7-12-8-11(13(15)16-12)6-4-5-10(3)14/h6-7,12H,4-5,8H2,1-3H3/b11-6+
InChIKeyHAGKOYTUAINBNR-IZZDOVSWSA-N
MW222.28 g/mol
LogP2.56
Rot. Bonds4

About (3E)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)oxolan-2-one

(3E)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)oxolan-2-one (PubChem CID 139255406) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3E)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)oxolan-2-one.

Molecular Properties

Compound Name(3E)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)oxolan-2-one
PubChem CID139255406
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3E)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)oxolan-2-one
SMILESCC(=O)CC/C=C1\CC(C=C(C)C)OC1=O
InChIInChI=1S/C13H18O3/c1-9(2)7-12-8-11(13(15)16-12)6-4-5-10(3)14/h6-7,12H,4-5,8H2,1-3H3/b11-6+
InChIKeyHAGKOYTUAINBNR-IZZDOVSWSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tuberatolide A
CID 50993673
Yezoquinolide
CID 51003543
Anthecotulide
CID 11962174
[(Z,1S)-3-methyl-1-[(2S,3R)-4-methylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]-5-oxooxolan-3-yl]-4-oxopent-2-enyl] (Z)-2-methylbut-2-enoate
CID 137661512
16-Oxosarcoglaucol Acetate
CID 11384096
T39Butenolide
CID 76322782
(3E,5S)-3-[(E)-4-methyl-7-(5-oxo-2H-furan-3-yl)hept-4-enylidene]-5-(2-methylprop-1-enyl)tetrahydrofuran-2-one
CID 44179724
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
[(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate
CID 71665738
Acetoxyanthecotulide
CID 11522381

Frequently Asked Questions

What is the IUPAC name of (3E)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)oxolan-2-one?
The IUPAC name of (3E)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)oxolan-2-one (CID 139255406) is (3E)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)oxolan-2-one.
What is the SMILES notation for (3E)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)oxolan-2-one?
The canonical SMILES for (3E)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)oxolan-2-one is CC(=O)CC/C=C1\CC(C=C(C)C)OC1=O.
What is the InChIKey of (3E)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)oxolan-2-one?
The InChIKey is HAGKOYTUAINBNR-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(2)7-12-8-11(13(15)16-12)6-4-5-10(3)14/h6-7,12H,4-5,8H2,1-3H3/b11-6+.
What are the key properties of (3E)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)oxolan-2-one?
(3E)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)oxolan-2-one has a molecular weight of 222.28 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)oxolan-2-one is sourced from PubChem (CID 139255406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).