2-hydroxyethyl 3-hydroxytricyclo[3.3.1.03,7]nonane-1-carboxylate

C12H18O4 — CID 147551684

IUPAC2-hydroxyethyl 3-hydroxytricyclo[3.3.1.03,7]nonane-1-carboxylate
SMILESO=C(OCCO)C12CC3CC(C1)C(O)(C3)C2
InChIInChI=1S/C12H18O4/c13-1-2-16-10(14)11-4-8-3-9(6-11)12(15,5-8)7-11/h8-9,13,15H,1-7H2
InChIKeyFQWXINCINAQJSZ-UHFFFAOYSA-N
MW226.27 g/mol
LogP0.46
Rot. Bonds3

About 2-hydroxyethyl 3-hydroxytricyclo[3.3.1.03,7]nonane-1-carboxylate

2-hydroxyethyl 3-hydroxytricyclo[3.3.1.03,7]nonane-1-carboxylate (PubChem CID 147551684) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-hydroxyethyl 3-hydroxytricyclo[3.3.1.03,7]nonane-1-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 3-hydroxytricyclo[3.3.1.03,7]nonane-1-carboxylate
PubChem CID147551684
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-hydroxyethyl 3-hydroxytricyclo[3.3.1.03,7]nonane-1-carboxylate
SMILESO=C(OCCO)C12CC3CC(C1)C(O)(C3)C2
InChIInChI=1S/C12H18O4/c13-1-2-16-10(14)11-4-8-3-9(6-11)12(15,5-8)7-11/h8-9,13,15H,1-7H2
InChIKeyFQWXINCINAQJSZ-UHFFFAOYSA-N
XLogP0.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 3-hydroxytricyclo[3.3.1.03,7]nonane-1-carboxylate?
The IUPAC name of 2-hydroxyethyl 3-hydroxytricyclo[3.3.1.03,7]nonane-1-carboxylate (CID 147551684) is 2-hydroxyethyl 3-hydroxytricyclo[3.3.1.03,7]nonane-1-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 3-hydroxytricyclo[3.3.1.03,7]nonane-1-carboxylate?
The canonical SMILES for 2-hydroxyethyl 3-hydroxytricyclo[3.3.1.03,7]nonane-1-carboxylate is O=C(OCCO)C12CC3CC(C1)C(O)(C3)C2.
What is the InChIKey of 2-hydroxyethyl 3-hydroxytricyclo[3.3.1.03,7]nonane-1-carboxylate?
The InChIKey is FQWXINCINAQJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c13-1-2-16-10(14)11-4-8-3-9(6-11)12(15,5-8)7-11/h8-9,13,15H,1-7H2.
What are the key properties of 2-hydroxyethyl 3-hydroxytricyclo[3.3.1.03,7]nonane-1-carboxylate?
2-hydroxyethyl 3-hydroxytricyclo[3.3.1.03,7]nonane-1-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-hydroxytricyclo[3.3.1.03,7]nonane-1-carboxylate is sourced from PubChem (CID 147551684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).