[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate

C15H26O4 — CID 71004666

IUPAC[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1C(CO)C2CO
InChIInChI=1S/C15H26O4/c1-4-15(2,3)14(18)19-13-6-9-5-10(13)12(8-17)11(9)7-16/h9-13,16-17H,4-8H2,1-3H3
InChIKeyJGDCHCDPQGDZIE-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.59
Rot. Bonds5

About [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate

[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate (PubChem CID 71004666) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
PubChem CID71004666
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1C(CO)C2CO
InChIInChI=1S/C15H26O4/c1-4-15(2,3)14(18)19-13-6-9-5-10(13)12(8-17)11(9)7-16/h9-13,16-17H,4-8H2,1-3H3
InChIKeyJGDCHCDPQGDZIE-UHFFFAOYSA-N
XLogP1.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
The IUPAC name of [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate (CID 71004666) is [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
The canonical SMILES for [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2CC1C(CO)C2CO.
What is the InChIKey of [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
The InChIKey is JGDCHCDPQGDZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-4-15(2,3)14(18)19-13-6-9-5-10(13)12(8-17)11(9)7-16/h9-13,16-17H,4-8H2,1-3H3.
What are the key properties of [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate has a molecular weight of 270.37 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 71004666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).