4-hydroxybutyl 2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate

C11H16O4 — CID 70178824

IUPAC4-hydroxybutyl 2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESO=C(OCCCCO)C1OC2C=CC1C2
InChIInChI=1S/C11H16O4/c12-5-1-2-6-14-11(13)10-8-3-4-9(7-8)15-10/h3-4,8-10,12H,1-2,5-7H2
InChIKeyNOKJHYBPLMKNFT-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.65
Rot. Bonds5

About 4-hydroxybutyl 2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate

4-hydroxybutyl 2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 70178824) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 4-hydroxybutyl 2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Name4-hydroxybutyl 2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID70178824
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name4-hydroxybutyl 2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESO=C(OCCCCO)C1OC2C=CC1C2
InChIInChI=1S/C11H16O4/c12-5-1-2-6-14-11(13)10-8-3-4-9(7-8)15-10/h3-4,8-10,12H,1-2,5-7H2
InChIKeyNOKJHYBPLMKNFT-UHFFFAOYSA-N
XLogP0.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,3S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 101100515
4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22987067
3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22084482
4-hydroxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 149054269
dodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 70380617
ethyl (1R,3S,4S)-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 10899289
butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12914725
4-chlorobutyl (1R,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 124924299
(1S,4R)-3-(2-hydroxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11345148
6-(6-hydroxyhexoxycarbonyloxy)hexyl 6-hydroxyhexyl carbonate
CID 21031358
bis(5-hydroxypentyl) carbonate
CID 54559104
dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 171777447

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of 4-hydroxybutyl 2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 70178824) is 4-hydroxybutyl 2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for 4-hydroxybutyl 2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for 4-hydroxybutyl 2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate is O=C(OCCCCO)C1OC2C=CC1C2.
What is the InChIKey of 4-hydroxybutyl 2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is NOKJHYBPLMKNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c12-5-1-2-6-14-11(13)10-8-3-4-9(7-8)15-10/h3-4,8-10,12H,1-2,5-7H2.
What are the key properties of 4-hydroxybutyl 2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate?
4-hydroxybutyl 2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 70178824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).