7-oxabicyclo[4.1.0]heptan-3-ylmethyl propanoate

C10H16O3 — CID 89362577

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl propanoate
SMILESCCC(=O)OCC1CCC2OC2C1
InChIInChI=1S/C10H16O3/c1-2-10(11)12-6-7-3-4-8-9(5-7)13-8/h7-9H,2-6H2,1H3
InChIKeyOQTFCHTUKUKGCY-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.51
Rot. Bonds3

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl propanoate

7-oxabicyclo[4.1.0]heptan-3-ylmethyl propanoate (PubChem CID 89362577) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl propanoate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl propanoate
PubChem CID89362577
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl propanoate
SMILESCCC(=O)OCC1CCC2OC2C1
InChIInChI=1S/C10H16O3/c1-2-10(11)12-6-7-3-4-8-9(5-7)13-8/h7-9H,2-6H2,1H3
InChIKeyOQTFCHTUKUKGCY-UHFFFAOYSA-N
XLogP1.51
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, 2-ethylhexyl ester
CID 112475
4-Methyl-7-oxabicyclo[4.1.0]heptane-3-methanol acetate
CID 66050
7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, methyl ester
CID 12770164
3,4-Epoxy-6-methylcyclohexylmethyl acetate
CID 139033570
7-Oxabicyclo(4.1.0)heptane-3-methanol, acetate
CID 156585
alpha,alpha,6-Trimethyl-7-oxabicyclo(4.1.0)heptane-3-methyl acetate
CID 538935
beta,6-Dimethyl-7-oxabicyclo(4.1.0)heptane-3-ethyl acetate
CID 94021
Ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 15691705
Tert-butyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 21251777
3-[(2-Methylpropan-2-yl)oxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 23111977
Butyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 53889071
ethyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 135001491

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl propanoate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl propanoate (CID 89362577) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl propanoate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl propanoate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl propanoate is CCC(=O)OCC1CCC2OC2C1.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl propanoate?
The InChIKey is OQTFCHTUKUKGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-2-10(11)12-6-7-3-4-8-9(5-7)13-8/h7-9H,2-6H2,1H3.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl propanoate?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl propanoate has a molecular weight of 184.23 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl propanoate is sourced from PubChem (CID 89362577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).