1,3-dioxolan-4-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C14H22O4 — CID 23561047

IUPAC1,3-dioxolan-4-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCC3COCO3)C(C2)C1C
InChIInChI=1S/C14H22O4/c1-8-9(2)12-3-10(8)4-13(12)14(15)17-6-11-5-16-7-18-11/h8-13H,3-7H2,1-2H3
InChIKeyLQLHRWLEMRLGAP-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.83
Rot. Bonds3

About 1,3-dioxolan-4-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

1,3-dioxolan-4-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 23561047) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1,3-dioxolan-4-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name1,3-dioxolan-4-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID23561047
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1,3-dioxolan-4-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCC3COCO3)C(C2)C1C
InChIInChI=1S/C14H22O4/c1-8-9(2)12-3-10(8)4-13(12)14(15)17-6-11-5-16-7-18-11/h8-13H,3-7H2,1-2H3
InChIKeyLQLHRWLEMRLGAP-UHFFFAOYSA-N
XLogP1.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.83
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
[4,4-Difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57676793
Malonic acid, [2-(6,6-ethylenedioxynorbornan-2-endo-yl)methyl]-, diethyl ester
CID 604471
3-(2-Methyl-1,3-dioxolan-2-yl)bicyclo[2.2.1]heptan-2-one
CID 12547604
3-(1,3-Dioxolan-2-ylmethyl)bicyclo[2.2.1]heptan-2-one
CID 85279921
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

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolan-4-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 1,3-dioxolan-4-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 23561047) is 1,3-dioxolan-4-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 1,3-dioxolan-4-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 1,3-dioxolan-4-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OCC3COCO3)C(C2)C1C.
What is the InChIKey of 1,3-dioxolan-4-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LQLHRWLEMRLGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-8-9(2)12-3-10(8)4-13(12)14(15)17-6-11-5-16-7-18-11/h8-13H,3-7H2,1-2H3.
What are the key properties of 1,3-dioxolan-4-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
1,3-dioxolan-4-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.83, 3 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 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 23561047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).