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

C12H20O3 — CID 54240888

IUPAC[3-(4-methoxybut-3-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCOC=CCCC1C2CCC(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
InChIKeyQPXOMLMCNDGAHB-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.71
Rot. Bonds5

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

[3-(4-methoxybut-3-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol (PubChem CID 54240888) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [3-(4-methoxybut-3-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol.

Molecular Properties

Compound Name[3-(4-methoxybut-3-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
PubChem CID54240888
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[3-(4-methoxybut-3-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCOC=CCCC1C2CCC(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
InChIKeyQPXOMLMCNDGAHB-UHFFFAOYSA-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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Related Compounds

4-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butan-1-ol
CID 67903673
4-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butan-1-ol
CID 67903672
methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate
CID 13240967
[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl carbonochloridate
CID 13472877
(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
7-methoxyhept-6-en-1-ol
CID 85279707
4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70497258
7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol
CID 54288167
7-[3-(3-cyclopentyl-3-hydroxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol
CID 57018049
5-[[(1R,2S,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
CID 54542162
(Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70591622
7-[(1R,2R,3S,4S)-3-[2-[[2-(ethylamino)-2-oxoacetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54227821

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxybut-3-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
The IUPAC name of [3-(4-methoxybut-3-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol (CID 54240888) is [3-(4-methoxybut-3-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol.
What is the SMILES notation for [3-(4-methoxybut-3-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
The canonical SMILES for [3-(4-methoxybut-3-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol is COC=CCCC1C2CCC(O2)C1CO.
What is the InChIKey of [3-(4-methoxybut-3-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
The InChIKey is QPXOMLMCNDGAHB-UHFFFAOYSA-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.
What are the key properties of [3-(4-methoxybut-3-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
[3-(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-(4-methoxybut-3-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol is sourced from PubChem (CID 54240888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).