(2S,3R)-2-[(1E)-buta-1,3-dienyl]pentane-1,2,3-triol

C9H16O3 — CID 170988549

IUPAC(2S,3R)-2-[(1E)-buta-1,3-dienyl]pentane-1,2,3-triol
SMILESC=C/C=C/[C@](O)(CO)[C@H](O)CC
InChIInChI=1S/C9H16O3/c1-3-5-6-9(12,7-10)8(11)4-2/h3,5-6,8,10-12H,1,4,7H2,2H3/b6-5+/t8-,9+/m1/s1
InChIKeyILBFKUOABWHYHD-RKWMXMRGSA-N
MW172.22 g/mol
LogP0.22
Rot. Bonds5

About (2S,3R)-2-[(1E)-buta-1,3-dienyl]pentane-1,2,3-triol

(2S,3R)-2-[(1E)-buta-1,3-dienyl]pentane-1,2,3-triol (PubChem CID 170988549) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (2S,3R)-2-[(1E)-buta-1,3-dienyl]pentane-1,2,3-triol.

Molecular Properties

Compound Name(2S,3R)-2-[(1E)-buta-1,3-dienyl]pentane-1,2,3-triol
PubChem CID170988549
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(2S,3R)-2-[(1E)-buta-1,3-dienyl]pentane-1,2,3-triol
SMILESC=C/C=C/[C@](O)(CO)[C@H](O)CC
InChIInChI=1S/C9H16O3/c1-3-5-6-9(12,7-10)8(11)4-2/h3,5-6,8,10-12H,1,4,7H2,2H3/b6-5+/t8-,9+/m1/s1
InChIKeyILBFKUOABWHYHD-RKWMXMRGSA-N
XLogP0.22
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(1E)-buta-1,3-dienyl]pentane-1,2,3-triol?
The IUPAC name of (2S,3R)-2-[(1E)-buta-1,3-dienyl]pentane-1,2,3-triol (CID 170988549) is (2S,3R)-2-[(1E)-buta-1,3-dienyl]pentane-1,2,3-triol.
What is the SMILES notation for (2S,3R)-2-[(1E)-buta-1,3-dienyl]pentane-1,2,3-triol?
The canonical SMILES for (2S,3R)-2-[(1E)-buta-1,3-dienyl]pentane-1,2,3-triol is C=C/C=C/[C@](O)(CO)[C@H](O)CC.
What is the InChIKey of (2S,3R)-2-[(1E)-buta-1,3-dienyl]pentane-1,2,3-triol?
The InChIKey is ILBFKUOABWHYHD-RKWMXMRGSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-5-6-9(12,7-10)8(11)4-2/h3,5-6,8,10-12H,1,4,7H2,2H3/b6-5+/t8-,9+/m1/s1.
What are the key properties of (2S,3R)-2-[(1E)-buta-1,3-dienyl]pentane-1,2,3-triol?
(2S,3R)-2-[(1E)-buta-1,3-dienyl]pentane-1,2,3-triol has a molecular weight of 172.22 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(1E)-buta-1,3-dienyl]pentane-1,2,3-triol is sourced from PubChem (CID 170988549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).