(2R,3R)-2-tert-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane

C13H22O — CID 134969003

IUPAC(2R,3R)-2-tert-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane
SMILESC=C/C(C)=C/[C@H]1CCO[C@H]1C(C)(C)C
InChIInChI=1S/C13H22O/c1-6-10(2)9-11-7-8-14-12(11)13(3,4)5/h6,9,11-12H,1,7-8H2,2-5H3/b10-9+/t11-,12-/m1/s1
InChIKeyFZJVXAFRJZPNOF-CZHKVUGUSA-N
MW194.32 g/mol
LogP3.57
Rot. Bonds2

About (2R,3R)-2-tert-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane

(2R,3R)-2-tert-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane (PubChem CID 134969003) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (2R,3R)-2-tert-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane.

Molecular Properties

Compound Name(2R,3R)-2-tert-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane
PubChem CID134969003
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(2R,3R)-2-tert-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane
SMILESC=C/C(C)=C/[C@H]1CCO[C@H]1C(C)(C)C
InChIInChI=1S/C13H22O/c1-6-10(2)9-11-7-8-14-12(11)13(3,4)5/h6,9,11-12H,1,7-8H2,2-5H3/b10-9+/t11-,12-/m1/s1
InChIKeyFZJVXAFRJZPNOF-CZHKVUGUSA-N
XLogP3.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S,3AS,6AS)-6,6-Dimethyl-3-(4-methyl-4-pentenyl)-4-vinyl-3,3A,6,6A-tetrahydro-2H-cyclopenta[B]furan
CID 11817460
(2S,3R)-2-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane
CID 134968921
(2S,3R)-3-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)oxolane
CID 134968959
2,8,8-Trimethyl-7-prop-2-enyl-6-oxabicyclo[3.2.1]oct-2-ene
CID 85943560
3-Ethenyl-2,5-dipropyl-3-(4-methyl-3-pentenyl)tetrahydrofuran
CID 101634983
2-Cyclopenta-2,4-dien-1-yloxolane
CID 12576264
6,6,6a-trimethyl-3,3a-dihydro-2H-cyclopenta[b]furan
CID 58645264
3,4-dimethyl-2-[(E)-pent-2-enyl]oxolane
CID 59018701
1-Ethyl-4-methyl-1,3,3a,7a-tetrahydro-2-benzofuran
CID 68299959
4,4-Di(cyclohexa-1,5-dien-1-yl)-2,2-dimethyloxolane
CID 70544439
2-[(3E)-hexa-3,5-dien-2-yl]oxolane
CID 88882171
2,5-dimethyl-3-[(1Z)-2-methylbuta-1,3-dienyl]oxolane
CID 89002063

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-tert-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane?
The IUPAC name of (2R,3R)-2-tert-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane (CID 134969003) is (2R,3R)-2-tert-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane.
What is the SMILES notation for (2R,3R)-2-tert-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane?
The canonical SMILES for (2R,3R)-2-tert-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane is C=C/C(C)=C/[C@H]1CCO[C@H]1C(C)(C)C.
What is the InChIKey of (2R,3R)-2-tert-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane?
The InChIKey is FZJVXAFRJZPNOF-CZHKVUGUSA-N. The full InChI is InChI=1S/C13H22O/c1-6-10(2)9-11-7-8-14-12(11)13(3,4)5/h6,9,11-12H,1,7-8H2,2-5H3/b10-9+/t11-,12-/m1/s1.
What are the key properties of (2R,3R)-2-tert-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane?
(2R,3R)-2-tert-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane has a molecular weight of 194.32 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-tert-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane is sourced from PubChem (CID 134969003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).