3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid

C16H26O5 — CID 21351532

IUPAC3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid
SMILESCCC1OC(CC)C2C3OC(CC3C(C)(O)CC(=O)O)C12
InChIInChI=1S/C16H26O5/c1-4-9-13-11-6-8(16(3,19)7-12(17)18)15(21-11)14(13)10(5-2)20-9/h8-11,13-15,19H,4-7H2,1-3H3,(H,17,18)
InChIKeySOWSQWPKXQYFBF-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.82
Rot. Bonds5

About 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid

3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid (PubChem CID 21351532) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid
PubChem CID21351532
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid
SMILESCCC1OC(CC)C2C3OC(CC3C(C)(O)CC(=O)O)C12
InChIInChI=1S/C16H26O5/c1-4-9-13-11-6-8(16(3,19)7-12(17)18)15(21-11)14(13)10(5-2)20-9/h8-11,13-15,19H,4-7H2,1-3H3,(H,17,18)
InChIKeySOWSQWPKXQYFBF-UHFFFAOYSA-N
XLogP1.82
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid?
The IUPAC name of 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid (CID 21351532) is 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid.
What is the SMILES notation for 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid?
The canonical SMILES for 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid is CCC1OC(CC)C2C3OC(CC3C(C)(O)CC(=O)O)C12.
What is the InChIKey of 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid?
The InChIKey is SOWSQWPKXQYFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-4-9-13-11-6-8(16(3,19)7-12(17)18)15(21-11)14(13)10(5-2)20-9/h8-11,13-15,19H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid?
3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid has a molecular weight of 298.38 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoic acid is sourced from PubChem (CID 21351532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).