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

C17H28O4 — CID 23561044

IUPAC1,3-dioxolan-4-ylmethyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butanoate
SMILESCC1C2CC(CCCC(=O)OCC3COCO3)C(C2)C1C
InChIInChI=1S/C17H28O4/c1-11-12(2)16-7-14(11)6-13(16)4-3-5-17(18)20-9-15-8-19-10-21-15/h11-16H,3-10H2,1-2H3
InChIKeyYLWLTDBSDYKAEC-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.00
Rot. Bonds6

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

1,3-dioxolan-4-ylmethyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butanoate (PubChem CID 23561044) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1,3-dioxolan-4-ylmethyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butanoate.

Molecular Properties

Compound Name1,3-dioxolan-4-ylmethyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butanoate
PubChem CID23561044
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name1,3-dioxolan-4-ylmethyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butanoate
SMILESCC1C2CC(CCCC(=O)OCC3COCO3)C(C2)C1C
InChIInChI=1S/C17H28O4/c1-11-12(2)16-7-14(11)6-13(16)4-3-5-17(18)20-9-15-8-19-10-21-15/h11-16H,3-10H2,1-2H3
InChIKeyYLWLTDBSDYKAEC-UHFFFAOYSA-N
XLogP3.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.00
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 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butanoate?
The IUPAC name of 1,3-dioxolan-4-ylmethyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butanoate (CID 23561044) is 1,3-dioxolan-4-ylmethyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butanoate.
What is the SMILES notation for 1,3-dioxolan-4-ylmethyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butanoate?
The canonical SMILES for 1,3-dioxolan-4-ylmethyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butanoate is CC1C2CC(CCCC(=O)OCC3COCO3)C(C2)C1C.
What is the InChIKey of 1,3-dioxolan-4-ylmethyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butanoate?
The InChIKey is YLWLTDBSDYKAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-11-12(2)16-7-14(11)6-13(16)4-3-5-17(18)20-9-15-8-19-10-21-15/h11-16H,3-10H2,1-2H3.
What are the key properties of 1,3-dioxolan-4-ylmethyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butanoate?
1,3-dioxolan-4-ylmethyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butanoate has a molecular weight of 296.41 g/mol, XLogP of 3.00, 6 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 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butanoate is sourced from PubChem (CID 23561044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).