(2S,3R)-3-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)oxolane

C13H22O — CID 134968959

IUPAC(2S,3R)-3-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)oxolane
SMILESC=C/C(C)=C/[C@H]1CCO[C@H]1CC(C)C
InChIInChI=1S/C13H22O/c1-5-11(4)9-12-6-7-14-13(12)8-10(2)3/h5,9-10,12-13H,1,6-8H2,2-4H3/b11-9+/t12-,13+/m1/s1
InChIKeyKKGJABIHQNFPEL-SDGMYFCLSA-N
MW194.32 g/mol
LogP3.57
Rot. Bonds4

About (2S,3R)-3-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)oxolane

(2S,3R)-3-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)oxolane (PubChem CID 134968959) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (2S,3R)-3-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)oxolane.

Molecular Properties

Compound Name(2S,3R)-3-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)oxolane
PubChem CID134968959
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(2S,3R)-3-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)oxolane
SMILESC=C/C(C)=C/[C@H]1CCO[C@H]1CC(C)C
InChIInChI=1S/C13H22O/c1-5-11(4)9-12-6-7-14-13(12)8-10(2)3/h5,9-10,12-13H,1,6-8H2,2-4H3/b11-9+/t12-,13+/m1/s1
InChIKeyKKGJABIHQNFPEL-SDGMYFCLSA-N
XLogP3.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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

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2-[(3Z)-2,6-dimethylhepta-3,5-dienyl]-4-methyloxane
CID 134897609
(2S,3R)-2-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane
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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)oxolane?
The IUPAC name of (2S,3R)-3-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)oxolane (CID 134968959) is (2S,3R)-3-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)oxolane.
What is the SMILES notation for (2S,3R)-3-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)oxolane?
The canonical SMILES for (2S,3R)-3-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)oxolane is C=C/C(C)=C/[C@H]1CCO[C@H]1CC(C)C.
What is the InChIKey of (2S,3R)-3-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)oxolane?
The InChIKey is KKGJABIHQNFPEL-SDGMYFCLSA-N. The full InChI is InChI=1S/C13H22O/c1-5-11(4)9-12-6-7-14-13(12)8-10(2)3/h5,9-10,12-13H,1,6-8H2,2-4H3/b11-9+/t12-,13+/m1/s1.
What are the key properties of (2S,3R)-3-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)oxolane?
(2S,3R)-3-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)oxolane has a molecular weight of 194.32 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)oxolane is sourced from PubChem (CID 134968959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).