(2S,3R)-3-but-3-enyl-5-butoxy-2-pentyloxolane

C17H32O2 — CID 10923558

IUPAC(2S,3R)-3-but-3-enyl-5-butoxy-2-pentyloxolane
SMILESC=CCC[C@@H]1CC(OCCCC)O[C@H]1CCCCC
InChIInChI=1S/C17H32O2/c1-4-7-10-12-16-15(11-8-5-2)14-17(19-16)18-13-9-6-3/h5,15-17H,2,4,6-14H2,1,3H3/t15-,16+,17?/m1/s1
InChIKeyAEEBDONTULVUBO-GARXDOFDSA-N
MW268.44 g/mol
LogP5.08
Rot. Bonds11

About (2S,3R)-3-but-3-enyl-5-butoxy-2-pentyloxolane

(2S,3R)-3-but-3-enyl-5-butoxy-2-pentyloxolane (PubChem CID 10923558) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is (2S,3R)-3-but-3-enyl-5-butoxy-2-pentyloxolane.

Molecular Properties

Compound Name(2S,3R)-3-but-3-enyl-5-butoxy-2-pentyloxolane
PubChem CID10923558
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name(2S,3R)-3-but-3-enyl-5-butoxy-2-pentyloxolane
SMILESC=CCC[C@@H]1CC(OCCCC)O[C@H]1CCCCC
InChIInChI=1S/C17H32O2/c1-4-7-10-12-16-15(11-8-5-2)14-17(19-16)18-13-9-6-3/h5,15-17H,2,4,6-14H2,1,3H3/t15-,16+,17?/m1/s1
InChIKeyAEEBDONTULVUBO-GARXDOFDSA-N
XLogP5.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-5-hexyl-3a,4,5,6a-tetrahydrofuro[2,3-b]furan
CID 10797957
8-Hexadecene, 1,1-diethoxy-14-methyl-, (8Z)-
CID 20841393
[(2S)-3-[(2S,3S)-5-butoxy-3-ethenyloxolan-2-yl]-2-methylpropoxy]-tert-butyl-dimethylsilane
CID 11222033
(2R,3R)-5-butoxy-2-butyl-3-ethenyloxolane
CID 12172618
(2R,3R)-5-butoxy-2-butyl-3-prop-1-en-2-yloxolane
CID 12172621
(2R,3R)-5-butoxy-2-butyl-3-ethenyl-3-methyloxolane
CID 12172622
(2R,3R)-3-(6-methylhepta-1,5-dien-2-yl)-5-[(2-methylpropan-2-yl)oxy]-2-(2-methylprop-2-enyl)oxolane
CID 50905554
2-[(2S)-2-[(2S,3R,5R)-3-methyl-5-prop-2-enyloxolan-2-yl]propyl]-1,3-dioxane
CID 101716253
(4R)-4-[(2R)-but-3-en-2-yl]-2-tridecyl-1,3-dioxepane
CID 134837901
(2R,3R)-5-butoxy-2-cyclohexyl-3-ethenyloxolane
CID 135009185
(E,14R)-1,1-diethoxy-14-methylhexadec-8-ene
CID 6450379
2-Dec-9-enyl-5-ethyl-4-propyl-1,3-dioxane
CID 230162

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-but-3-enyl-5-butoxy-2-pentyloxolane?
The IUPAC name of (2S,3R)-3-but-3-enyl-5-butoxy-2-pentyloxolane (CID 10923558) is (2S,3R)-3-but-3-enyl-5-butoxy-2-pentyloxolane.
What is the SMILES notation for (2S,3R)-3-but-3-enyl-5-butoxy-2-pentyloxolane?
The canonical SMILES for (2S,3R)-3-but-3-enyl-5-butoxy-2-pentyloxolane is C=CCC[C@@H]1CC(OCCCC)O[C@H]1CCCCC.
What is the InChIKey of (2S,3R)-3-but-3-enyl-5-butoxy-2-pentyloxolane?
The InChIKey is AEEBDONTULVUBO-GARXDOFDSA-N. The full InChI is InChI=1S/C17H32O2/c1-4-7-10-12-16-15(11-8-5-2)14-17(19-16)18-13-9-6-3/h5,15-17H,2,4,6-14H2,1,3H3/t15-,16+,17?/m1/s1.
What are the key properties of (2S,3R)-3-but-3-enyl-5-butoxy-2-pentyloxolane?
(2S,3R)-3-but-3-enyl-5-butoxy-2-pentyloxolane has a molecular weight of 268.44 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-but-3-enyl-5-butoxy-2-pentyloxolane is sourced from PubChem (CID 10923558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).