propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C10H16O3 — CID 15930981

IUPACpropan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)OC(=O)C1CCC2OC2C1
InChIInChI=1S/C10H16O3/c1-6(2)12-10(11)7-3-4-8-9(5-7)13-8/h6-9H,3-5H2,1-2H3
InChIKeyHWFXVRAZRNRWHJ-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.51
Rot. Bonds2

About propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 15930981) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID15930981
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namepropan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)OC(=O)C1CCC2OC2C1
InChIInChI=1S/C10H16O3/c1-6(2)12-10(11)7-3-4-8-9(5-7)13-8/h6-9H,3-5H2,1-2H3
InChIKeyHWFXVRAZRNRWHJ-UHFFFAOYSA-N
XLogP1.51
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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

UT-632
CID 16949
7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, 2-ethylhexyl ester
CID 112475
Bis(2-ethylhexyl)-4,5-epoxycyclohexane-1,2-dicarboxylate
CID 202332
7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, methyl ester
CID 12770164
Bis(8-methylnonyl) 7-oxabicyclo(4.1.0)heptane-3,4-dicarboxylate
CID 198054
Didecyl 4,5-epoxycyclohexane-1,2-dicarboxylate
CID 121494068
Ethyl 1-oxaspiro(2.5)octane-6-carboxylate
CID 45588272
Didecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 107173
Tert-butyl 1-oxaspiro(2.5)octane-6-carboxylate
CID 12180071
Methyl 4-(propan-2-yloxy)cyclohexane-1-carboxylate
CID 91636192
Dimethyl 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 304407
(1aS,2aR,5aS,6aR)-3,3-dimethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-5-one
CID 53342411

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 15930981) is propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC(C)OC(=O)C1CCC2OC2C1.
What is the InChIKey of propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is HWFXVRAZRNRWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-6(2)12-10(11)7-3-4-8-9(5-7)13-8/h6-9H,3-5H2,1-2H3.
What are the key properties of propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 15930981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).