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

C13H22O — CID 134968921

IUPAC(2S,3R)-2-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane
SMILESC=C/C(C)=C/[C@H]1CCO[C@H]1CCCC
InChIInChI=1S/C13H22O/c1-4-6-7-13-12(8-9-14-13)10-11(3)5-2/h5,10,12-13H,2,4,6-9H2,1,3H3/b11-10+/t12-,13+/m1/s1
InChIKeyLPTYPECUEDBBKO-NQYVGZPUSA-N
MW194.32 g/mol
LogP3.71
Rot. Bonds5

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

(2S,3R)-2-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane (PubChem CID 134968921) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (2S,3R)-2-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane.

Molecular Properties

Compound Name(2S,3R)-2-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane
PubChem CID134968921
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(2S,3R)-2-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane
SMILESC=C/C(C)=C/[C@H]1CCO[C@H]1CCCC
InChIInChI=1S/C13H22O/c1-4-6-7-13-12(8-9-14-13)10-11(3)5-2/h5,10,12-13H,2,4,6-9H2,1,3H3/b11-10+/t12-,13+/m1/s1
InChIKeyLPTYPECUEDBBKO-NQYVGZPUSA-N
XLogP3.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.71
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

2-butyloxolan-3-amine
CID 79365227
(2S,3S)-2-heptyl-3-prop-1-en-2-yloxane
CID 101459503
(2R,3R)-2-(butoxymethyl)oxolane-3-carbaldehyde
CID 171770434
2-pentyloxolane-3-carboxylic acid
CID 79368786
(3-butyloxiran-2-yl) prop-2-enoate
CID 22415913
3-(chloromethyl)-2-hexyloxolane
CID 79373695
2-(2-hydroxyethyl)oxolane-3-carbaldehyde
CID 90736682
6-(3-decyl-1,4-dioxan-2-yl)hexan-1-ol
CID 67872617
(2-butyloxan-3-yl)-(diphosphanyl)-phosphanylphosphane
CID 20872047
(2R,3S)-2-octyl-3-pentyloxane
CID 20849211
(4R,5R)-4-but-3-enyl-5-butyl-2,2-dimethyl-1,3-dioxolane
CID 10536522
ethanol;2-pentadecyloxetane
CID 68938646

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane?
The IUPAC name of (2S,3R)-2-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane (CID 134968921) is (2S,3R)-2-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane.
What is the SMILES notation for (2S,3R)-2-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane?
The canonical SMILES for (2S,3R)-2-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane is C=C/C(C)=C/[C@H]1CCO[C@H]1CCCC.
What is the InChIKey of (2S,3R)-2-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane?
The InChIKey is LPTYPECUEDBBKO-NQYVGZPUSA-N. The full InChI is InChI=1S/C13H22O/c1-4-6-7-13-12(8-9-14-13)10-11(3)5-2/h5,10,12-13H,2,4,6-9H2,1,3H3/b11-10+/t12-,13+/m1/s1.
What are the key properties of (2S,3R)-2-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane?
(2S,3R)-2-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane has a molecular weight of 194.32 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane is sourced from PubChem (CID 134968921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).