[1-hydroxy-3-(2-hydroxyethyl)-3-bicyclo[3.3.1]nonanyl] 2-tert-butyl-2,4,4-trimethylpentanoate

C23H42O4 — CID 91041511

IUPAC[1-hydroxy-3-(2-hydroxyethyl)-3-bicyclo[3.3.1]nonanyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OC1(CCO)CC2CCCC(O)(C2)C1)C(C)(C)C
InChIInChI=1S/C23H42O4/c1-19(2,3)15-21(7,20(4,5)6)18(25)27-23(11-12-24)14-17-9-8-10-22(26,13-17)16-23/h17,24,26H,8-16H2,1-7H3
InChIKeyBZAHXJYTLDZUOL-UHFFFAOYSA-N
MW382.59 g/mol
LogP4.85
Rot. Bonds5

About [1-hydroxy-3-(2-hydroxyethyl)-3-bicyclo[3.3.1]nonanyl] 2-tert-butyl-2,4,4-trimethylpentanoate

[1-hydroxy-3-(2-hydroxyethyl)-3-bicyclo[3.3.1]nonanyl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 91041511) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is [1-hydroxy-3-(2-hydroxyethyl)-3-bicyclo[3.3.1]nonanyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[1-hydroxy-3-(2-hydroxyethyl)-3-bicyclo[3.3.1]nonanyl] 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID91041511
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name[1-hydroxy-3-(2-hydroxyethyl)-3-bicyclo[3.3.1]nonanyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OC1(CCO)CC2CCCC(O)(C2)C1)C(C)(C)C
InChIInChI=1S/C23H42O4/c1-19(2,3)15-21(7,20(4,5)6)18(25)27-23(11-12-24)14-17-9-8-10-22(26,13-17)16-23/h17,24,26H,8-16H2,1-7H3
InChIKeyBZAHXJYTLDZUOL-UHFFFAOYSA-N
XLogP4.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.59
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-(2-hydroxyethyl)-3-bicyclo[3.3.1]nonanyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of [1-hydroxy-3-(2-hydroxyethyl)-3-bicyclo[3.3.1]nonanyl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 91041511) is [1-hydroxy-3-(2-hydroxyethyl)-3-bicyclo[3.3.1]nonanyl] 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [1-hydroxy-3-(2-hydroxyethyl)-3-bicyclo[3.3.1]nonanyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [1-hydroxy-3-(2-hydroxyethyl)-3-bicyclo[3.3.1]nonanyl] 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OC1(CCO)CC2CCCC(O)(C2)C1)C(C)(C)C.
What is the InChIKey of [1-hydroxy-3-(2-hydroxyethyl)-3-bicyclo[3.3.1]nonanyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is BZAHXJYTLDZUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-19(2,3)15-21(7,20(4,5)6)18(25)27-23(11-12-24)14-17-9-8-10-22(26,13-17)16-23/h17,24,26H,8-16H2,1-7H3.
What are the key properties of [1-hydroxy-3-(2-hydroxyethyl)-3-bicyclo[3.3.1]nonanyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
[1-hydroxy-3-(2-hydroxyethyl)-3-bicyclo[3.3.1]nonanyl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 382.59 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-(2-hydroxyethyl)-3-bicyclo[3.3.1]nonanyl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 91041511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).