[5-[(E)-5-methoxypent-4-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol

C13H22O3 — CID 23336717

IUPAC[5-[(E)-5-methoxypent-4-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCO/C=C/CCCC1CC2OC1CC2CO
InChIInChI=1S/C13H22O3/c1-15-6-4-2-3-5-10-7-13-11(9-14)8-12(10)16-13/h4,6,10-14H,2-3,5,7-9H2,1H3/b6-4+
InChIKeyWGRAQRPGLFILCQ-GQCTYLIASA-N
MW226.32 g/mol
LogP2.10
Rot. Bonds6

About [5-[(E)-5-methoxypent-4-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol

[5-[(E)-5-methoxypent-4-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol (PubChem CID 23336717) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is [5-[(E)-5-methoxypent-4-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol.

Molecular Properties

Compound Name[5-[(E)-5-methoxypent-4-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
PubChem CID23336717
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name[5-[(E)-5-methoxypent-4-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCO/C=C/CCCC1CC2OC1CC2CO
InChIInChI=1S/C13H22O3/c1-15-6-4-2-3-5-10-7-13-11(9-14)8-12(10)16-13/h4,6,10-14H,2-3,5,7-9H2,1H3/b6-4+
InChIKeyWGRAQRPGLFILCQ-GQCTYLIASA-N
XLogP2.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(E)-5-methoxypent-4-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
The IUPAC name of [5-[(E)-5-methoxypent-4-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol (CID 23336717) is [5-[(E)-5-methoxypent-4-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol.
What is the SMILES notation for [5-[(E)-5-methoxypent-4-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
The canonical SMILES for [5-[(E)-5-methoxypent-4-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol is CO/C=C/CCCC1CC2OC1CC2CO.
What is the InChIKey of [5-[(E)-5-methoxypent-4-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
The InChIKey is WGRAQRPGLFILCQ-GQCTYLIASA-N. The full InChI is InChI=1S/C13H22O3/c1-15-6-4-2-3-5-10-7-13-11(9-14)8-12(10)16-13/h4,6,10-14H,2-3,5,7-9H2,1H3/b6-4+.
What are the key properties of [5-[(E)-5-methoxypent-4-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
[5-[(E)-5-methoxypent-4-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol has a molecular weight of 226.32 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-5-methoxypent-4-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol is sourced from PubChem (CID 23336717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).