3-(3-methylbuta-1,3-dien-2-yloxy)propane-1,2-diol

C8H14O3 — CID 89094304

IUPAC3-(3-methylbuta-1,3-dien-2-yloxy)propane-1,2-diol
SMILESC=C(C)C(=C)OCC(O)CO
InChIInChI=1S/C8H14O3/c1-6(2)7(3)11-5-8(10)4-9/h8-10H,1,3-5H2,2H3
InChIKeyDNEJKYOIWWHZGO-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.45
Rot. Bonds5

About 3-(3-methylbuta-1,3-dien-2-yloxy)propane-1,2-diol

3-(3-methylbuta-1,3-dien-2-yloxy)propane-1,2-diol (PubChem CID 89094304) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-(3-methylbuta-1,3-dien-2-yloxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(3-methylbuta-1,3-dien-2-yloxy)propane-1,2-diol
PubChem CID89094304
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name3-(3-methylbuta-1,3-dien-2-yloxy)propane-1,2-diol
SMILESC=C(C)C(=C)OCC(O)CO
InChIInChI=1S/C8H14O3/c1-6(2)7(3)11-5-8(10)4-9/h8-10H,1,3-5H2,2H3
InChIKeyDNEJKYOIWWHZGO-UHFFFAOYSA-N
XLogP0.45
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbuta-1,3-dien-2-yloxy)propane-1,2-diol?
The IUPAC name of 3-(3-methylbuta-1,3-dien-2-yloxy)propane-1,2-diol (CID 89094304) is 3-(3-methylbuta-1,3-dien-2-yloxy)propane-1,2-diol.
What is the SMILES notation for 3-(3-methylbuta-1,3-dien-2-yloxy)propane-1,2-diol?
The canonical SMILES for 3-(3-methylbuta-1,3-dien-2-yloxy)propane-1,2-diol is C=C(C)C(=C)OCC(O)CO.
What is the InChIKey of 3-(3-methylbuta-1,3-dien-2-yloxy)propane-1,2-diol?
The InChIKey is DNEJKYOIWWHZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(2)7(3)11-5-8(10)4-9/h8-10H,1,3-5H2,2H3.
What are the key properties of 3-(3-methylbuta-1,3-dien-2-yloxy)propane-1,2-diol?
3-(3-methylbuta-1,3-dien-2-yloxy)propane-1,2-diol has a molecular weight of 158.20 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbuta-1,3-dien-2-yloxy)propane-1,2-diol is sourced from PubChem (CID 89094304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).