4-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol

C11H18O4 — CID 18710499

IUPAC4-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol
SMILESOCCCCOC(O)C1CC2C=CC1O2
InChIInChI=1S/C11H18O4/c12-5-1-2-6-14-11(13)9-7-8-3-4-10(9)15-8/h3-4,8-13H,1-2,5-7H2
InChIKeyDNCVTNJIEILJPR-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.44
Rot. Bonds6

About 4-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol

4-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol (PubChem CID 18710499) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol.

Molecular Properties

Compound Name4-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol
PubChem CID18710499
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name4-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol
SMILESOCCCCOC(O)C1CC2C=CC1O2
InChIInChI=1S/C11H18O4/c12-5-1-2-6-14-11(13)9-7-8-3-4-10(9)15-8/h3-4,8-13H,1-2,5-7H2
InChIKeyDNCVTNJIEILJPR-UHFFFAOYSA-N
XLogP0.44
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol?
The IUPAC name of 4-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol (CID 18710499) is 4-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol.
What is the SMILES notation for 4-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol?
The canonical SMILES for 4-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol is OCCCCOC(O)C1CC2C=CC1O2.
What is the InChIKey of 4-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol?
The InChIKey is DNCVTNJIEILJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c12-5-1-2-6-14-11(13)9-7-8-3-4-10(9)15-8/h3-4,8-13H,1-2,5-7H2.
What are the key properties of 4-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol?
4-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol has a molecular weight of 214.26 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol is sourced from PubChem (CID 18710499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).