Prop-2-enyl 2-hydroxy-2-(hydroxymethyl)pent-4-enoate

C9H14O4 — CID 20097429

IUPACprop-2-enyl 2-hydroxy-2-(hydroxymethyl)pent-4-enoate
SMILESC=CCC(CO)(C(=O)OCC=C)O
InChIInChI=1S/C9H14O4/c1-3-5-9(12,7-10)8(11)13-6-4-2/h3-4,10,12H,1-2,5-7H2
InChIKeyFYZQFHBWOLWFNQ-UHFFFAOYSA-N
MW186.20 g/mol
LogP0.40
Rot. Bonds7

About Prop-2-enyl 2-hydroxy-2-(hydroxymethyl)pent-4-enoate

Prop-2-enyl 2-hydroxy-2-(hydroxymethyl)pent-4-enoate (PubChem CID 20097429) has the molecular formula C9H14O4 and a molecular weight of 186.20 g/mol. Its IUPAC name is prop-2-enyl 2-hydroxy-2-(hydroxymethyl)pent-4-enoate.

Molecular Properties

Compound NameProp-2-enyl 2-hydroxy-2-(hydroxymethyl)pent-4-enoate
PubChem CID20097429
Molecular FormulaC9H14O4
Molecular Weight186.20 g/mol
Exact Mass186.09
IUPAC Nameprop-2-enyl 2-hydroxy-2-(hydroxymethyl)pent-4-enoate
SMILESC=CCC(CO)(C(=O)OCC=C)O
InChIInChI=1S/C9H14O4/c1-3-5-9(12,7-10)8(11)13-6-4-2/h3-4,10,12H,1-2,5-7H2
InChIKeyFYZQFHBWOLWFNQ-UHFFFAOYSA-N
XLogP0.40
TPSA66.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity200

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.20
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Prop-2-enyl 2-hydroxy-2-(hydroxymethyl)pent-4-enoate?
The IUPAC name of Prop-2-enyl 2-hydroxy-2-(hydroxymethyl)pent-4-enoate (CID 20097429) is prop-2-enyl 2-hydroxy-2-(hydroxymethyl)pent-4-enoate.
What is the SMILES notation for Prop-2-enyl 2-hydroxy-2-(hydroxymethyl)pent-4-enoate?
The canonical SMILES for Prop-2-enyl 2-hydroxy-2-(hydroxymethyl)pent-4-enoate is C=CCC(CO)(C(=O)OCC=C)O.
What is the InChIKey of Prop-2-enyl 2-hydroxy-2-(hydroxymethyl)pent-4-enoate?
The InChIKey is FYZQFHBWOLWFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-5-9(12,7-10)8(11)13-6-4-2/h3-4,10,12H,1-2,5-7H2.
What are the key properties of Prop-2-enyl 2-hydroxy-2-(hydroxymethyl)pent-4-enoate?
Prop-2-enyl 2-hydroxy-2-(hydroxymethyl)pent-4-enoate has a molecular weight of 186.20 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Prop-2-enyl 2-hydroxy-2-(hydroxymethyl)pent-4-enoate is sourced from PubChem (CID 20097429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).