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

C13H22O2 — CID 134971769

IUPAC3-[(2S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-ol
SMILESC=C(C(C)O)C1(C(C)(C)C)C=C[C@H](C)O1
InChIInChI=1S/C13H22O2/c1-9-7-8-13(15-9,12(4,5)6)10(2)11(3)14/h7-9,11,14H,2H2,1,3-6H3/t9-,11?,13?/m0/s1
InChIKeyNUBVXRVUXRQIHY-FJJSSXBZSA-N
MW210.32 g/mol
LogP2.68
Rot. Bonds2

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

3-[(2S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-ol (PubChem CID 134971769) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-[(2S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-ol.

Molecular Properties

Compound Name3-[(2S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-ol
PubChem CID134971769
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-[(2S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-ol
SMILESC=C(C(C)O)C1(C(C)(C)C)C=C[C@H](C)O1
InChIInChI=1S/C13H22O2/c1-9-7-8-13(15-9,12(4,5)6)10(2)11(3)14/h7-9,11,14H,2H2,1,3-6H3/t9-,11?,13?/m0/s1
InChIKeyNUBVXRVUXRQIHY-FJJSSXBZSA-N
XLogP2.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-5-(1,1-Dimethylethyl)-3-octene-2,5-diol
CID 87676620
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(1R,4S)-4-[(E)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]but-2-en-2-yl]cyclopent-2-en-1-ol
CID 5470159
1-(3-Hydroxy-1-buten-1-yl)-2,6,6-trimethyl-2-cyclohexen-1-ol
CID 85922566
[3-Ethyl-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 89307426
8-Ethyl-1-methyl-6-oxabicyclo[3.2.1]oct-3-en-2-ol
CID 123935791
(4R)-2,4-ditert-butyl-4-methoxycyclohexa-2,5-dien-1-ol
CID 177856406
1-[(E)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohex-2-en-1-ol
CID 14086316
4-(2,4-Dimethylpent-3-en-2-yl)cyclopent-2-en-1-ol
CID 121014186
1-(3,6-dihydro-2H-pyran-6-yl)-3,3-dimethylbutan-2-ol
CID 121223111
(6E,10S,11E,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,13,15a-hexahydro-2H-cyclotetradeca[b]furan-10-ol
CID 163111901
(1R)-1-[(2R,7aR)-4,4,7a-trimethyl-2,5-dihydro-1-benzofuran-2-yl]ethanol
CID 162999430

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-ol?
The IUPAC name of 3-[(2S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-ol (CID 134971769) is 3-[(2S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-ol.
What is the SMILES notation for 3-[(2S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-ol?
The canonical SMILES for 3-[(2S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-ol is C=C(C(C)O)C1(C(C)(C)C)C=C[C@H](C)O1.
What is the InChIKey of 3-[(2S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-ol?
The InChIKey is NUBVXRVUXRQIHY-FJJSSXBZSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-7-8-13(15-9,12(4,5)6)10(2)11(3)14/h7-9,11,14H,2H2,1,3-6H3/t9-,11?,13?/m0/s1.
What are the key properties of 3-[(2S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-ol?
3-[(2S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-ol has a molecular weight of 210.32 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-ol is sourced from PubChem (CID 134971769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).