methyl 5-(2,2-dimethylpropanoyl)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate

C17H26O3 — CID 23245742

IUPACmethyl 5-(2,2-dimethylpropanoyl)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate
SMILESCOC(=O)C12CC3(C)CC1(C(=O)C(C)(C)C)CC3(C)C2
InChIInChI=1S/C17H26O3/c1-13(2,3)11(18)16-7-14(4)9-17(16,12(19)20-6)10-15(14,5)8-16/h7-10H2,1-6H3
InChIKeySSBPNBVPQCESID-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.36
Rot. Bonds2

About methyl 5-(2,2-dimethylpropanoyl)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate

methyl 5-(2,2-dimethylpropanoyl)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate (PubChem CID 23245742) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl 5-(2,2-dimethylpropanoyl)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,2-dimethylpropanoyl)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate
PubChem CID23245742
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl 5-(2,2-dimethylpropanoyl)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate
SMILESCOC(=O)C12CC3(C)CC1(C(=O)C(C)(C)C)CC3(C)C2
InChIInChI=1S/C17H26O3/c1-13(2,3)11(18)16-7-14(4)9-17(16,12(19)20-6)10-15(14,5)8-16/h7-10H2,1-6H3
InChIKeySSBPNBVPQCESID-UHFFFAOYSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,2-dimethylpropanoyl)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate?
The IUPAC name of methyl 5-(2,2-dimethylpropanoyl)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate (CID 23245742) is methyl 5-(2,2-dimethylpropanoyl)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate.
What is the SMILES notation for methyl 5-(2,2-dimethylpropanoyl)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate?
The canonical SMILES for methyl 5-(2,2-dimethylpropanoyl)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate is COC(=O)C12CC3(C)CC1(C(=O)C(C)(C)C)CC3(C)C2.
What is the InChIKey of methyl 5-(2,2-dimethylpropanoyl)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate?
The InChIKey is SSBPNBVPQCESID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-13(2,3)11(18)16-7-14(4)9-17(16,12(19)20-6)10-15(14,5)8-16/h7-10H2,1-6H3.
What are the key properties of methyl 5-(2,2-dimethylpropanoyl)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate?
methyl 5-(2,2-dimethylpropanoyl)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2-dimethylpropanoyl)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate is sourced from PubChem (CID 23245742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).