1-(2-hydroxyethoxycarbonyl)tricyclo[3.3.1.03,7]nonane-3-carboxylic acid

C13H18O5 — CID 156556699

IUPAC1-(2-hydroxyethoxycarbonyl)tricyclo[3.3.1.03,7]nonane-3-carboxylic acid
SMILESO=C(OCCO)C12CC3CC(C1)C(C(=O)O)(C3)C2
InChIInChI=1S/C13H18O5/c14-1-2-18-11(17)12-4-8-3-9(6-12)13(5-8,7-12)10(15)16/h8-9,14H,1-7H2,(H,15,16)
InChIKeyHXKGFPROFLLLLP-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.80
Rot. Bonds4

About 1-(2-hydroxyethoxycarbonyl)tricyclo[3.3.1.03,7]nonane-3-carboxylic acid

1-(2-hydroxyethoxycarbonyl)tricyclo[3.3.1.03,7]nonane-3-carboxylic acid (PubChem CID 156556699) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-(2-hydroxyethoxycarbonyl)tricyclo[3.3.1.03,7]nonane-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxyethoxycarbonyl)tricyclo[3.3.1.03,7]nonane-3-carboxylic acid
PubChem CID156556699
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name1-(2-hydroxyethoxycarbonyl)tricyclo[3.3.1.03,7]nonane-3-carboxylic acid
SMILESO=C(OCCO)C12CC3CC(C1)C(C(=O)O)(C3)C2
InChIInChI=1S/C13H18O5/c14-1-2-18-11(17)12-4-8-3-9(6-12)13(5-8,7-12)10(15)16/h8-9,14H,1-7H2,(H,15,16)
InChIKeyHXKGFPROFLLLLP-UHFFFAOYSA-N
XLogP0.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethoxycarbonyl)tricyclo[3.3.1.03,7]nonane-3-carboxylic acid?
The IUPAC name of 1-(2-hydroxyethoxycarbonyl)tricyclo[3.3.1.03,7]nonane-3-carboxylic acid (CID 156556699) is 1-(2-hydroxyethoxycarbonyl)tricyclo[3.3.1.03,7]nonane-3-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxyethoxycarbonyl)tricyclo[3.3.1.03,7]nonane-3-carboxylic acid?
The canonical SMILES for 1-(2-hydroxyethoxycarbonyl)tricyclo[3.3.1.03,7]nonane-3-carboxylic acid is O=C(OCCO)C12CC3CC(C1)C(C(=O)O)(C3)C2.
What is the InChIKey of 1-(2-hydroxyethoxycarbonyl)tricyclo[3.3.1.03,7]nonane-3-carboxylic acid?
The InChIKey is HXKGFPROFLLLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c14-1-2-18-11(17)12-4-8-3-9(6-12)13(5-8,7-12)10(15)16/h8-9,14H,1-7H2,(H,15,16).
What are the key properties of 1-(2-hydroxyethoxycarbonyl)tricyclo[3.3.1.03,7]nonane-3-carboxylic acid?
1-(2-hydroxyethoxycarbonyl)tricyclo[3.3.1.03,7]nonane-3-carboxylic acid has a molecular weight of 254.28 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxycarbonyl)tricyclo[3.3.1.03,7]nonane-3-carboxylic acid is sourced from PubChem (CID 156556699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).