[3-[(E)-4-methoxybut-3-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol

C12H20O3 — CID 23336724

IUPAC[3-[(E)-4-methoxybut-3-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCO/C=C/CCC1C2CCC(O2)C1CO
InChIInChI=1S/C12H20O3/c1-14-7-3-2-4-9-10(8-13)12-6-5-11(9)15-12/h3,7,9-13H,2,4-6,8H2,1H3/b7-3+
InChIKeyQPXOMLMCNDGAHB-XVNBXDOJSA-N
MW212.29 g/mol
LogP1.71
Rot. Bonds5

About [3-[(E)-4-methoxybut-3-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol

[3-[(E)-4-methoxybut-3-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol (PubChem CID 23336724) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [3-[(E)-4-methoxybut-3-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol.

Molecular Properties

Compound Name[3-[(E)-4-methoxybut-3-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
PubChem CID23336724
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[3-[(E)-4-methoxybut-3-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCO/C=C/CCC1C2CCC(O2)C1CO
InChIInChI=1S/C12H20O3/c1-14-7-3-2-4-9-10(8-13)12-6-5-11(9)15-12/h3,7,9-13H,2,4-6,8H2,1H3/b7-3+
InChIKeyQPXOMLMCNDGAHB-XVNBXDOJSA-N
XLogP1.71
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-4-methoxybut-3-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
The IUPAC name of [3-[(E)-4-methoxybut-3-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol (CID 23336724) is [3-[(E)-4-methoxybut-3-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol.
What is the SMILES notation for [3-[(E)-4-methoxybut-3-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
The canonical SMILES for [3-[(E)-4-methoxybut-3-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol is CO/C=C/CCC1C2CCC(O2)C1CO.
What is the InChIKey of [3-[(E)-4-methoxybut-3-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
The InChIKey is QPXOMLMCNDGAHB-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H20O3/c1-14-7-3-2-4-9-10(8-13)12-6-5-11(9)15-12/h3,7,9-13H,2,4-6,8H2,1H3/b7-3+.
What are the key properties of [3-[(E)-4-methoxybut-3-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
[3-[(E)-4-methoxybut-3-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol has a molecular weight of 212.29 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-4-methoxybut-3-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol is sourced from PubChem (CID 23336724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).