(2S,3S,5R)-2-butyl-5-hex-3-enyloxolan-3-ol

C14H26O2 — CID 123456053

IUPAC(2S,3S,5R)-2-butyl-5-hex-3-enyloxolan-3-ol
SMILESCCC=CCC[C@@H]1C[C@H](O)[C@H](CCCC)O1
InChIInChI=1S/C14H26O2/c1-3-5-7-8-9-12-11-13(15)14(16-12)10-6-4-2/h5,7,12-15H,3-4,6,8-11H2,1-2H3/t12-,13+,14+/m1/s1
InChIKeyYJKAWQAVXFKBMW-RDBSUJKOSA-N
MW226.36 g/mol
LogP3.44
Rot. Bonds7

About (2S,3S,5R)-2-butyl-5-hex-3-enyloxolan-3-ol

(2S,3S,5R)-2-butyl-5-hex-3-enyloxolan-3-ol (PubChem CID 123456053) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (2S,3S,5R)-2-butyl-5-hex-3-enyloxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,5R)-2-butyl-5-hex-3-enyloxolan-3-ol
PubChem CID123456053
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(2S,3S,5R)-2-butyl-5-hex-3-enyloxolan-3-ol
SMILESCCC=CCC[C@@H]1C[C@H](O)[C@H](CCCC)O1
InChIInChI=1S/C14H26O2/c1-3-5-7-8-9-12-11-13(15)14(16-12)10-6-4-2/h5,7,12-15H,3-4,6,8-11H2,1-2H3/t12-,13+,14+/m1/s1
InChIKeyYJKAWQAVXFKBMW-RDBSUJKOSA-N
XLogP3.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.44
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

(2S,4S,5S)-4-hydroxy-5-pentyloxolane-2-carbaldehyde
CID 42642816
2-hex-3-enylcyclopropan-1-ol
CID 123588538
2-(hydroxymethyl)-6-pentyloxane-3,4-diol
CID 91192531
2-[(E)-oct-3-enyl]oxirane
CID 58906870
(2S,3S,5R)-2-[(Z)-hex-3-enyl]-3,5-dimethyloxolane
CID 90362246
(4R,5R)-4-butyl-5-[(Z)-hept-3-enyl]-2,2-dimethyl-1,3-dioxolane
CID 10538904
(2R,3R,5R)-5-[(1R)-1-hydroxyhexyl]-2-pentyloxolan-3-ol
CID 10777626
(1R,2R,5S)-6-ethylbicyclo[3.1.0]hexan-2-ol;(2R)-2-[(Z)-hex-3-enyl]oxirane
CID 161257720
(1R,2R,5S,6R)-6-ethylbicyclo[3.1.0]hexan-2-ol;(2R)-2-[(Z)-hex-3-enyl]oxirane
CID 161257721
(2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol
CID 101465575
(2S,3R)-2-nonyl-3-[(2E,5E)-octa-2,5-dienyl]oxirane
CID 171042832
(2R,3R)-2-octa-2,5-dienyl-3-undecyloxirane
CID 175130778

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-butyl-5-hex-3-enyloxolan-3-ol?
The IUPAC name of (2S,3S,5R)-2-butyl-5-hex-3-enyloxolan-3-ol (CID 123456053) is (2S,3S,5R)-2-butyl-5-hex-3-enyloxolan-3-ol.
What is the SMILES notation for (2S,3S,5R)-2-butyl-5-hex-3-enyloxolan-3-ol?
The canonical SMILES for (2S,3S,5R)-2-butyl-5-hex-3-enyloxolan-3-ol is CCC=CCC[C@@H]1C[C@H](O)[C@H](CCCC)O1.
What is the InChIKey of (2S,3S,5R)-2-butyl-5-hex-3-enyloxolan-3-ol?
The InChIKey is YJKAWQAVXFKBMW-RDBSUJKOSA-N. The full InChI is InChI=1S/C14H26O2/c1-3-5-7-8-9-12-11-13(15)14(16-12)10-6-4-2/h5,7,12-15H,3-4,6,8-11H2,1-2H3/t12-,13+,14+/m1/s1.
What are the key properties of (2S,3S,5R)-2-butyl-5-hex-3-enyloxolan-3-ol?
(2S,3S,5R)-2-butyl-5-hex-3-enyloxolan-3-ol has a molecular weight of 226.36 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-2-butyl-5-hex-3-enyloxolan-3-ol is sourced from PubChem (CID 123456053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).