oxan-2-yl 2,4-dimethylcyclopentane-1-carboxylate

C13H22O3 — CID 20681973

IUPACoxan-2-yl 2,4-dimethylcyclopentane-1-carboxylate
SMILESCC1CC(C)C(C(=O)OC2CCCCO2)C1
InChIInChI=1S/C13H22O3/c1-9-7-10(2)11(8-9)13(14)16-12-5-3-4-6-15-12/h9-12H,3-8H2,1-2H3
InChIKeySGBDEBBWMIDYLT-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.74
Rot. Bonds2

About oxan-2-yl 2,4-dimethylcyclopentane-1-carboxylate

oxan-2-yl 2,4-dimethylcyclopentane-1-carboxylate (PubChem CID 20681973) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is oxan-2-yl 2,4-dimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameoxan-2-yl 2,4-dimethylcyclopentane-1-carboxylate
PubChem CID20681973
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameoxan-2-yl 2,4-dimethylcyclopentane-1-carboxylate
SMILESCC1CC(C)C(C(=O)OC2CCCCO2)C1
InChIInChI=1S/C13H22O3/c1-9-7-10(2)11(8-9)13(14)16-12-5-3-4-6-15-12/h9-12H,3-8H2,1-2H3
InChIKeySGBDEBBWMIDYLT-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6-Methyl-4-oxo-3-oxabicyclo[3.2.1]octan-2-yl) 2,2-difluoropropanoate
CID 147181130
Oxan-2-yl 1,4-dimethyl-2-propylcyclopentane-1-carboxylate
CID 20622015
Oxan-2-yl 4-methyl-2-propylcyclopentane-1-carboxylate
CID 20622016
1-Ethoxyethyl 4-methyl-2-propylcyclopentane-1-carboxylate
CID 20661402
Ethoxymethyl 4-methyl-2-propylcyclopentane-1-carboxylate
CID 20661473
1-Ethoxyethyl 2,4-dimethylcyclopentane-1-carboxylate
CID 20681882
1-Ethoxyethyl 3-propan-2-ylcyclopentane-1-carboxylate
CID 20697963
1-Ethoxypropyl 3-propan-2-ylcyclopentane-1-carboxylate
CID 20697965
Oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate
CID 20698006
3-ethoxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
CID 21035798
Oxan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 21339994
1-Ethoxyethyl 3,5-diethyl-2-methylcyclopentane-1-carboxylate
CID 21351440

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 2,4-dimethylcyclopentane-1-carboxylate?
The IUPAC name of oxan-2-yl 2,4-dimethylcyclopentane-1-carboxylate (CID 20681973) is oxan-2-yl 2,4-dimethylcyclopentane-1-carboxylate.
What is the SMILES notation for oxan-2-yl 2,4-dimethylcyclopentane-1-carboxylate?
The canonical SMILES for oxan-2-yl 2,4-dimethylcyclopentane-1-carboxylate is CC1CC(C)C(C(=O)OC2CCCCO2)C1.
What is the InChIKey of oxan-2-yl 2,4-dimethylcyclopentane-1-carboxylate?
The InChIKey is SGBDEBBWMIDYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9-7-10(2)11(8-9)13(14)16-12-5-3-4-6-15-12/h9-12H,3-8H2,1-2H3.
What are the key properties of oxan-2-yl 2,4-dimethylcyclopentane-1-carboxylate?
oxan-2-yl 2,4-dimethylcyclopentane-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 2,4-dimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 20681973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).