3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]propan-1-ol

C11H16O3 — CID 138968633

IUPAC3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]propan-1-ol
SMILESC=C1C[C@H]2C=C[C@H](O2)[C@H]1OCCCO
InChIInChI=1S/C11H16O3/c1-8-7-9-3-4-10(14-9)11(8)13-6-2-5-12/h3-4,9-12H,1-2,5-7H2/t9-,10+,11+/m1/s1
InChIKeyCZIFTDJZMYUYDM-VWYCJHECSA-N
MW196.25 g/mol
LogP1.04
Rot. Bonds4

About 3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]propan-1-ol

3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]propan-1-ol (PubChem CID 138968633) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]propan-1-ol.

Molecular Properties

Compound Name3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]propan-1-ol
PubChem CID138968633
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]propan-1-ol
SMILESC=C1C[C@H]2C=C[C@H](O2)[C@H]1OCCCO
InChIInChI=1S/C11H16O3/c1-8-7-9-3-4-10(14-9)11(8)13-6-2-5-12/h3-4,9-12H,1-2,5-7H2/t9-,10+,11+/m1/s1
InChIKeyCZIFTDJZMYUYDM-VWYCJHECSA-N
XLogP1.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]propan-1-ol?
The IUPAC name of 3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]propan-1-ol (CID 138968633) is 3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]propan-1-ol.
What is the SMILES notation for 3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]propan-1-ol?
The canonical SMILES for 3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]propan-1-ol is C=C1C[C@H]2C=C[C@H](O2)[C@H]1OCCCO.
What is the InChIKey of 3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]propan-1-ol?
The InChIKey is CZIFTDJZMYUYDM-VWYCJHECSA-N. The full InChI is InChI=1S/C11H16O3/c1-8-7-9-3-4-10(14-9)11(8)13-6-2-5-12/h3-4,9-12H,1-2,5-7H2/t9-,10+,11+/m1/s1.
What are the key properties of 3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]propan-1-ol?
3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]propan-1-ol has a molecular weight of 196.25 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]propan-1-ol is sourced from PubChem (CID 138968633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).