3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one

C16H24O4 — CID 160933058

IUPAC3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one
SMILESCC=C1CC(C)OC1=O.CCCC=C1CC(C)OC1=O
InChIInChI=1S/C9H14O2.C7H10O2/c1-3-4-5-8-6-7(2)11-9(8)10;1-3-6-4-5(2)9-7(6)8/h5,7H,3-4,6H2,1-2H3;3,5H,4H2,1-2H3
InChIKeySTMXQVJVWHZGFP-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.32
Rot. Bonds2

About 3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one

3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one (PubChem CID 160933058) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one
PubChem CID160933058
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one
SMILESCC=C1CC(C)OC1=O.CCCC=C1CC(C)OC1=O
InChIInChI=1S/C9H14O2.C7H10O2/c1-3-4-5-8-6-7(2)11-9(8)10;1-3-6-4-5(2)9-7(6)8/h5,7H,3-4,6H2,1-2H3;3,5H,4H2,1-2H3
InChIKeySTMXQVJVWHZGFP-UHFFFAOYSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 137661512
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(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
Acetoxyanthecotulide
CID 11522381
Manshurolide
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(3E,5S)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)tetrahydrofuran-2-one
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Crassocolide P
CID 46930683
5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 126219
(3E)-3-[(4E,8E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
CID 10023812

Frequently Asked Questions

What is the IUPAC name of 3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one?
The IUPAC name of 3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one (CID 160933058) is 3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one.
What is the SMILES notation for 3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one?
The canonical SMILES for 3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one is CC=C1CC(C)OC1=O.CCCC=C1CC(C)OC1=O.
What is the InChIKey of 3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one?
The InChIKey is STMXQVJVWHZGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2.C7H10O2/c1-3-4-5-8-6-7(2)11-9(8)10;1-3-6-4-5(2)9-7(6)8/h5,7H,3-4,6H2,1-2H3;3,5H,4H2,1-2H3.
What are the key properties of 3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one?
3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one has a molecular weight of 280.36 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one is sourced from PubChem (CID 160933058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).