(2S)-3-but-3-en-2-yloxy-2-methyl-2H-furan-5-one

C9H12O3 — CID 134972768

IUPAC(2S)-3-but-3-en-2-yloxy-2-methyl-2H-furan-5-one
SMILESC=CC(C)OC1=CC(=O)O[C@H]1C
InChIInChI=1S/C9H12O3/c1-4-6(2)11-8-5-9(10)12-7(8)3/h4-7H,1H2,2-3H3/t6?,7-/m0/s1
InChIKeyCZMIZWPOPCZLEG-MLWJPKLSSA-N
MW168.19 g/mol
LogP1.41
Rot. Bonds3

About (2S)-3-but-3-en-2-yloxy-2-methyl-2H-furan-5-one

(2S)-3-but-3-en-2-yloxy-2-methyl-2H-furan-5-one (PubChem CID 134972768) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (2S)-3-but-3-en-2-yloxy-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-3-but-3-en-2-yloxy-2-methyl-2H-furan-5-one
PubChem CID134972768
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(2S)-3-but-3-en-2-yloxy-2-methyl-2H-furan-5-one
SMILESC=CC(C)OC1=CC(=O)O[C@H]1C
InChIInChI=1S/C9H12O3/c1-4-6(2)11-8-5-9(10)12-7(8)3/h4-7H,1H2,2-3H3/t6?,7-/m0/s1
InChIKeyCZMIZWPOPCZLEG-MLWJPKLSSA-N
XLogP1.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.41
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

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CID 11558
5-ethyl-2(5H)-furanone
CID 16997
(R)-(-)-2-Hexen-4-olid
CID 11137122
(R)-5-methylfuran-2(5H)-one
CID 9548741
(S)-5-methylfuran-2(5H)-one
CID 9548740
(R)-5-methyl-tetronate
CID 162422389
(S)-5-Ethylfuran-2(5H)-one
CID 10877078
(5S)-5-(Acetyloxymethyl)-5H-furan-2-one
CID 10898935
3-Methoxy-5-methyl-2(5h)-furanone
CID 14813848
2,6Z-Nonadien-4-olide
CID 56936041
Ethyl E-(dihydrofuran-2-ylidene)acetate
CID 11084120
ethyl (2E)-2-(5-ethenyloxolan-2-ylidene)acetate
CID 12101794

Frequently Asked Questions

What is the IUPAC name of (2S)-3-but-3-en-2-yloxy-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-3-but-3-en-2-yloxy-2-methyl-2H-furan-5-one (CID 134972768) is (2S)-3-but-3-en-2-yloxy-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-3-but-3-en-2-yloxy-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-3-but-3-en-2-yloxy-2-methyl-2H-furan-5-one is C=CC(C)OC1=CC(=O)O[C@H]1C.
What is the InChIKey of (2S)-3-but-3-en-2-yloxy-2-methyl-2H-furan-5-one?
The InChIKey is CZMIZWPOPCZLEG-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H12O3/c1-4-6(2)11-8-5-9(10)12-7(8)3/h4-7H,1H2,2-3H3/t6?,7-/m0/s1.
What are the key properties of (2S)-3-but-3-en-2-yloxy-2-methyl-2H-furan-5-one?
(2S)-3-but-3-en-2-yloxy-2-methyl-2H-furan-5-one has a molecular weight of 168.19 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-but-3-en-2-yloxy-2-methyl-2H-furan-5-one is sourced from PubChem (CID 134972768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).