3-[(2S,5S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-one

C13H20O2 — CID 134854665

IUPAC3-[(2S,5S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-one
SMILESC=C(C(C)=O)[C@@]1(C(C)(C)C)C=C[C@H](C)O1
InChIInChI=1S/C13H20O2/c1-9-7-8-13(15-9,12(4,5)6)10(2)11(3)14/h7-9H,2H2,1,3-6H3/t9-,13+/m0/s1
InChIKeyWOURWRYJUYUENO-TVQRCGJNSA-N
MW208.30 g/mol
LogP2.89
Rot. Bonds2

About 3-[(2S,5S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-one

3-[(2S,5S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-one (PubChem CID 134854665) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-[(2S,5S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-one.

Molecular Properties

Compound Name3-[(2S,5S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-one
PubChem CID134854665
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-[(2S,5S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-one
SMILESC=C(C(C)=O)[C@@]1(C(C)(C)C)C=C[C@H](C)O1
InChIInChI=1S/C13H20O2/c1-9-7-8-13(15-9,12(4,5)6)10(2)11(3)14/h7-9H,2H2,1,3-6H3/t9-,13+/m0/s1
InChIKeyWOURWRYJUYUENO-TVQRCGJNSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3,4-Dehydrotheaspirone
CID 10262398
[(1R,5S)-5-tert-butyl-4-oxocyclopent-2-en-1-yl] acetate
CID 122215312
(5Z)-5-but-3-enylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one
CID 11820303
2,6,6,10-Tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-8-one
CID 162937861
4,4-Dimethyl-6-methylidene-5-pentoxycyclohex-2-en-1-one
CID 18320364
[(1R)-4-oxocyclopent-2-en-1-yl] (3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 67864746
(2,5,5-Trimethyl-4-oxocyclopent-2-en-1-yl) acetate
CID 69627111
4-Ethoxy-4-methyl-5-prop-2-enylcyclopent-2-en-1-one
CID 70540569
cis-[(1R)-4-oxocyclopent-2-en-1-yl] (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 91580142
5-Butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 142667461
(3-Methyl-4-oxocyclopent-2-en-1-yl) 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 151335011
2,6,6,9-Tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-8-one
CID 156702063

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-one?
The IUPAC name of 3-[(2S,5S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-one (CID 134854665) is 3-[(2S,5S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-one.
What is the SMILES notation for 3-[(2S,5S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-one?
The canonical SMILES for 3-[(2S,5S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-one is C=C(C(C)=O)[C@@]1(C(C)(C)C)C=C[C@H](C)O1.
What is the InChIKey of 3-[(2S,5S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-one?
The InChIKey is WOURWRYJUYUENO-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H20O2/c1-9-7-8-13(15-9,12(4,5)6)10(2)11(3)14/h7-9H,2H2,1,3-6H3/t9-,13+/m0/s1.
What are the key properties of 3-[(2S,5S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-one?
3-[(2S,5S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-one is sourced from PubChem (CID 134854665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).