3,4-dimethyltricyclo[5.2.1.02,6]decane;methyl propanoate

C16H28O2 — CID 91003781

IUPAC3,4-dimethyltricyclo[5.2.1.02,6]decane;methyl propanoate
SMILESCC1CC2C3CCC(C3)C2C1C.CCC(=O)OC
InChIInChI=1S/C12H20.C4H8O2/c1-7-5-11-9-3-4-10(6-9)12(11)8(7)2;1-3-4(5)6-2/h7-12H,3-6H2,1-2H3;3H2,1-2H3
InChIKeyABXMHXFINFEHIF-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.89
Rot. Bonds1

About 3,4-dimethyltricyclo[5.2.1.02,6]decane;methyl propanoate

3,4-dimethyltricyclo[5.2.1.02,6]decane;methyl propanoate (PubChem CID 91003781) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 3,4-dimethyltricyclo[5.2.1.02,6]decane;methyl propanoate.

Molecular Properties

Compound Name3,4-dimethyltricyclo[5.2.1.02,6]decane;methyl propanoate
PubChem CID91003781
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name3,4-dimethyltricyclo[5.2.1.02,6]decane;methyl propanoate
SMILESCC1CC2C3CCC(C3)C2C1C.CCC(=O)OC
InChIInChI=1S/C12H20.C4H8O2/c1-7-5-11-9-3-4-10(6-9)12(11)8(7)2;1-3-4(5)6-2/h7-12H,3-6H2,1-2H3;3H2,1-2H3
InChIKeyABXMHXFINFEHIF-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dimethyltricyclo[5.2.1.02,6]decane;ethane
CID 90804834
3-tricyclo[5.2.1.02,6]decanylmethyl propanoate
CID 54381612
CID 87773794
CID 87773794
methyl propanoate;dihydrochloride
CID 140968159
bicyclo[3.1.0]hexan-6-amine;methyl propanoate
CID 174649590
CID 45052167
CID 45052167
lithium;hydride;methyl propanoate
CID 174158387
2-(2-bicyclo[2.2.1]heptanyl)-3-methylbicyclo[2.2.1]heptane
CID 132601108
dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate
CID 163320232
(2R,3S,5S)-N-propyltricyclo[4.2.1.02,5]nonan-3-amine
CID 178190786
methyl propanoate;trichlorostannane
CID 174538862
formic acid;methyl propanoate
CID 161212628

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyltricyclo[5.2.1.02,6]decane;methyl propanoate?
The IUPAC name of 3,4-dimethyltricyclo[5.2.1.02,6]decane;methyl propanoate (CID 91003781) is 3,4-dimethyltricyclo[5.2.1.02,6]decane;methyl propanoate.
What is the SMILES notation for 3,4-dimethyltricyclo[5.2.1.02,6]decane;methyl propanoate?
The canonical SMILES for 3,4-dimethyltricyclo[5.2.1.02,6]decane;methyl propanoate is CC1CC2C3CCC(C3)C2C1C.CCC(=O)OC.
What is the InChIKey of 3,4-dimethyltricyclo[5.2.1.02,6]decane;methyl propanoate?
The InChIKey is ABXMHXFINFEHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20.C4H8O2/c1-7-5-11-9-3-4-10(6-9)12(11)8(7)2;1-3-4(5)6-2/h7-12H,3-6H2,1-2H3;3H2,1-2H3.
What are the key properties of 3,4-dimethyltricyclo[5.2.1.02,6]decane;methyl propanoate?
3,4-dimethyltricyclo[5.2.1.02,6]decane;methyl propanoate has a molecular weight of 252.40 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyltricyclo[5.2.1.02,6]decane;methyl propanoate is sourced from PubChem (CID 91003781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).