(2E,3S,4S)-2-[(E)-but-2-enylidene]pentane-1,3,4-triol

C9H16O3 — CID 163046842

IUPAC(2E,3S,4S)-2-[(E)-but-2-enylidene]pentane-1,3,4-triol
SMILESC/C=C/C=C(\CO)[C@H](O)[C@H](C)O
InChIInChI=1S/C9H16O3/c1-3-4-5-8(6-10)9(12)7(2)11/h3-5,7,9-12H,6H2,1-2H3/b4-3+,8-5+/t7-,9+/m0/s1
InChIKeyRRFNHQIEVWBAEI-UUIPIBPQSA-N
MW172.22 g/mol
LogP0.22
Rot. Bonds4

About (2E,3S,4S)-2-[(E)-but-2-enylidene]pentane-1,3,4-triol

(2E,3S,4S)-2-[(E)-but-2-enylidene]pentane-1,3,4-triol (PubChem CID 163046842) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (2E,3S,4S)-2-[(E)-but-2-enylidene]pentane-1,3,4-triol.

Molecular Properties

Compound Name(2E,3S,4S)-2-[(E)-but-2-enylidene]pentane-1,3,4-triol
PubChem CID163046842
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(2E,3S,4S)-2-[(E)-but-2-enylidene]pentane-1,3,4-triol
SMILESC/C=C/C=C(\CO)[C@H](O)[C@H](C)O
InChIInChI=1S/C9H16O3/c1-3-4-5-8(6-10)9(12)7(2)11/h3-5,7,9-12H,6H2,1-2H3/b4-3+,8-5+/t7-,9+/m0/s1
InChIKeyRRFNHQIEVWBAEI-UUIPIBPQSA-N
XLogP0.22
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
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 (2E,3S,4S)-2-[(E)-but-2-enylidene]pentane-1,3,4-triol?
The IUPAC name of (2E,3S,4S)-2-[(E)-but-2-enylidene]pentane-1,3,4-triol (CID 163046842) is (2E,3S,4S)-2-[(E)-but-2-enylidene]pentane-1,3,4-triol.
What is the SMILES notation for (2E,3S,4S)-2-[(E)-but-2-enylidene]pentane-1,3,4-triol?
The canonical SMILES for (2E,3S,4S)-2-[(E)-but-2-enylidene]pentane-1,3,4-triol is C/C=C/C=C(\CO)[C@H](O)[C@H](C)O.
What is the InChIKey of (2E,3S,4S)-2-[(E)-but-2-enylidene]pentane-1,3,4-triol?
The InChIKey is RRFNHQIEVWBAEI-UUIPIBPQSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-5-8(6-10)9(12)7(2)11/h3-5,7,9-12H,6H2,1-2H3/b4-3+,8-5+/t7-,9+/m0/s1.
What are the key properties of (2E,3S,4S)-2-[(E)-but-2-enylidene]pentane-1,3,4-triol?
(2E,3S,4S)-2-[(E)-but-2-enylidene]pentane-1,3,4-triol has a molecular weight of 172.22 g/mol, XLogP of 0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3S,4S)-2-[(E)-but-2-enylidene]pentane-1,3,4-triol is sourced from PubChem (CID 163046842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).