1,3-dioxolan-4-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate

C16H26O4 — CID 23561041

IUPAC1,3-dioxolan-4-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCC1C2CC(CCC(=O)OCC3COCO3)C(C2)C1C
InChIInChI=1S/C16H26O4/c1-10-11(2)15-6-13(10)5-12(15)3-4-16(17)19-8-14-7-18-9-20-14/h10-15H,3-9H2,1-2H3
InChIKeyQKLCSVKMBOMOFD-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.61
Rot. Bonds5

About 1,3-dioxolan-4-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate

1,3-dioxolan-4-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate (PubChem CID 23561041) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1,3-dioxolan-4-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate.

Molecular Properties

Compound Name1,3-dioxolan-4-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
PubChem CID23561041
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name1,3-dioxolan-4-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCC1C2CC(CCC(=O)OCC3COCO3)C(C2)C1C
InChIInChI=1S/C16H26O4/c1-10-11(2)15-6-13(10)5-12(15)3-4-16(17)19-8-14-7-18-9-20-14/h10-15H,3-9H2,1-2H3
InChIKeyQKLCSVKMBOMOFD-UHFFFAOYSA-N
XLogP2.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-[2-(Ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 21362173
3-[5-[2-(Ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 23405453
3-[6-[2-(Ethoxymethoxy)-2,3,3,3-tetrafluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 140446365
Malonic acid, [2-(6,6-ethylenedioxynorbornan-2-endo-yl)methyl]-, diethyl ester
CID 604471
Ethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 14254581
2-(2-Methoxyethoxy)ethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336211
2-Ethoxyethoxymethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336285
(2-Oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336291
(5-Oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336314
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyloxypropanoate
CID 20587148
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate
CID 20587150
[2-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate
CID 20608168

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolan-4-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The IUPAC name of 1,3-dioxolan-4-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate (CID 23561041) is 1,3-dioxolan-4-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate.
What is the SMILES notation for 1,3-dioxolan-4-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The canonical SMILES for 1,3-dioxolan-4-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate is CC1C2CC(CCC(=O)OCC3COCO3)C(C2)C1C.
What is the InChIKey of 1,3-dioxolan-4-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The InChIKey is QKLCSVKMBOMOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-10-11(2)15-6-13(10)5-12(15)3-4-16(17)19-8-14-7-18-9-20-14/h10-15H,3-9H2,1-2H3.
What are the key properties of 1,3-dioxolan-4-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
1,3-dioxolan-4-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate has a molecular weight of 282.38 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolan-4-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate is sourced from PubChem (CID 23561041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).