[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-ethyl-2,3-dimethylbutanoate

C17H30O4 — CID 123443798

IUPAC[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-ethyl-2,3-dimethylbutanoate
SMILESCCC(C)(C(=O)OC1CC2CC1C(CO)C2CO)C(C)C
InChIInChI=1S/C17H30O4/c1-5-17(4,10(2)3)16(20)21-15-7-11-6-12(15)14(9-19)13(11)8-18/h10-15,18-19H,5-9H2,1-4H3
InChIKeyBPGPFHWVEYTUQJ-UHFFFAOYSA-N
MW298.42 g/mol
LogP2.23
Rot. Bonds6

About [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-ethyl-2,3-dimethylbutanoate

[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-ethyl-2,3-dimethylbutanoate (PubChem CID 123443798) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-ethyl-2,3-dimethylbutanoate.

Molecular Properties

Compound Name[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-ethyl-2,3-dimethylbutanoate
PubChem CID123443798
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-ethyl-2,3-dimethylbutanoate
SMILESCCC(C)(C(=O)OC1CC2CC1C(CO)C2CO)C(C)C
InChIInChI=1S/C17H30O4/c1-5-17(4,10(2)3)16(20)21-15-7-11-6-12(15)14(9-19)13(11)8-18/h10-15,18-19H,5-9H2,1-4H3
InChIKeyBPGPFHWVEYTUQJ-UHFFFAOYSA-N
XLogP2.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.23
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-ethyl-2,3-dimethylbutanoate?
The IUPAC name of [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-ethyl-2,3-dimethylbutanoate (CID 123443798) is [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-ethyl-2,3-dimethylbutanoate.
What is the SMILES notation for [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-ethyl-2,3-dimethylbutanoate?
The canonical SMILES for [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-ethyl-2,3-dimethylbutanoate is CCC(C)(C(=O)OC1CC2CC1C(CO)C2CO)C(C)C.
What is the InChIKey of [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-ethyl-2,3-dimethylbutanoate?
The InChIKey is BPGPFHWVEYTUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-5-17(4,10(2)3)16(20)21-15-7-11-6-12(15)14(9-19)13(11)8-18/h10-15,18-19H,5-9H2,1-4H3.
What are the key properties of [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-ethyl-2,3-dimethylbutanoate?
[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-ethyl-2,3-dimethylbutanoate has a molecular weight of 298.42 g/mol, XLogP of 2.23, 6 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-ethyl-2,3-dimethylbutanoate is sourced from PubChem (CID 123443798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).