propan-2-yl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C12H20O3 — CID 59735559

IUPACpropan-2-yl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)OC(=O)C1CC2OC2(C)CC1C
InChIInChI=1S/C12H20O3/c1-7(2)14-11(13)9-5-10-12(4,15-10)6-8(9)3/h7-10H,5-6H2,1-4H3
InChIKeyCLYHEXJTACPFNL-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.14
Rot. Bonds2

About propan-2-yl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

propan-2-yl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 59735559) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is propan-2-yl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID59735559
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namepropan-2-yl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)OC(=O)C1CC2OC2(C)CC1C
InChIInChI=1S/C12H20O3/c1-7(2)14-11(13)9-5-10-12(4,15-10)6-8(9)3/h7-10H,5-6H2,1-4H3
InChIKeyCLYHEXJTACPFNL-UHFFFAOYSA-N
XLogP2.14
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.14
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

N-[2-[(4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethyl]-4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide
CID 59364622
1-(4,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-9-methyldecan-1-one
CID 143250461
1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethenyl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59720790
propan-2-yl 2,2-dimethylcyclopropane-1-carboxylate
CID 22239176
dipropan-2-yl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-dicarboxylate
CID 142713572
N-[3-[[4-(2,3-dimethyloxiran-2-yl)-2,3-dimethylbutanoyl]amino]-2,2-dimethylpropyl]-4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide
CID 89277269
propan-2-yl (1S,2R,3R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 50897822
cis-dipropan-2-yl (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 14849276
dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate
CID 135076084
dipropan-2-yl 2-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxolane-4,5-dicarboxylate
CID 139757144
4-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] 3-O-[(2-methyloxan-4-yl)methyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 89288711
3-O-methyl 4-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 89144209

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of propan-2-yl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 59735559) is propan-2-yl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for propan-2-yl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for propan-2-yl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC(C)OC(=O)C1CC2OC2(C)CC1C.
What is the InChIKey of propan-2-yl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is CLYHEXJTACPFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-7(2)14-11(13)9-5-10-12(4,15-10)6-8(9)3/h7-10H,5-6H2,1-4H3.
What are the key properties of propan-2-yl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
propan-2-yl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 59735559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).