2-ethenyl-2-[3-(hydroxymethyl)penta-1,4-dien-3-yloxy]but-3-en-1-ol

C12H18O3 — CID 87835530

IUPAC2-ethenyl-2-[3-(hydroxymethyl)penta-1,4-dien-3-yloxy]but-3-en-1-ol
SMILESC=CC(C=C)(CO)OC(C=C)(C=C)CO
InChIInChI=1S/C12H18O3/c1-5-11(6-2,9-13)15-12(7-3,8-4)10-14/h5-8,13-14H,1-4,9-10H2
InChIKeyZPAIYTRDLGWFIJ-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.21
Rot. Bonds8

About 2-ethenyl-2-[3-(hydroxymethyl)penta-1,4-dien-3-yloxy]but-3-en-1-ol

2-ethenyl-2-[3-(hydroxymethyl)penta-1,4-dien-3-yloxy]but-3-en-1-ol (PubChem CID 87835530) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-ethenyl-2-[3-(hydroxymethyl)penta-1,4-dien-3-yloxy]but-3-en-1-ol.

Molecular Properties

Compound Name2-ethenyl-2-[3-(hydroxymethyl)penta-1,4-dien-3-yloxy]but-3-en-1-ol
PubChem CID87835530
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-ethenyl-2-[3-(hydroxymethyl)penta-1,4-dien-3-yloxy]but-3-en-1-ol
SMILESC=CC(C=C)(CO)OC(C=C)(C=C)CO
InChIInChI=1S/C12H18O3/c1-5-11(6-2,9-13)15-12(7-3,8-4)10-14/h5-8,13-14H,1-4,9-10H2
InChIKeyZPAIYTRDLGWFIJ-UHFFFAOYSA-N
XLogP1.21
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-ethenyl-2-[3-(hydroxymethyl)penta-1,4-dien-3-yloxy]but-3-en-1-ol?
The IUPAC name of 2-ethenyl-2-[3-(hydroxymethyl)penta-1,4-dien-3-yloxy]but-3-en-1-ol (CID 87835530) is 2-ethenyl-2-[3-(hydroxymethyl)penta-1,4-dien-3-yloxy]but-3-en-1-ol.
What is the SMILES notation for 2-ethenyl-2-[3-(hydroxymethyl)penta-1,4-dien-3-yloxy]but-3-en-1-ol?
The canonical SMILES for 2-ethenyl-2-[3-(hydroxymethyl)penta-1,4-dien-3-yloxy]but-3-en-1-ol is C=CC(C=C)(CO)OC(C=C)(C=C)CO.
What is the InChIKey of 2-ethenyl-2-[3-(hydroxymethyl)penta-1,4-dien-3-yloxy]but-3-en-1-ol?
The InChIKey is ZPAIYTRDLGWFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-11(6-2,9-13)15-12(7-3,8-4)10-14/h5-8,13-14H,1-4,9-10H2.
What are the key properties of 2-ethenyl-2-[3-(hydroxymethyl)penta-1,4-dien-3-yloxy]but-3-en-1-ol?
2-ethenyl-2-[3-(hydroxymethyl)penta-1,4-dien-3-yloxy]but-3-en-1-ol has a molecular weight of 210.27 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-2-[3-(hydroxymethyl)penta-1,4-dien-3-yloxy]but-3-en-1-ol is sourced from PubChem (CID 87835530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).