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

C15H24O4 — CID 21351534

IUPAC3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid
SMILESCCC1OC(CC)C2C3OC(CC3CCC(=O)O)C12
InChIInChI=1S/C15H24O4/c1-3-9-13-11-7-8(5-6-12(16)17)15(19-11)14(13)10(4-2)18-9/h8-11,13-15H,3-7H2,1-2H3,(H,16,17)
InChIKeyPSGLOXBFYMWLPM-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.46
Rot. Bonds5

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

3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid (PubChem CID 21351534) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid
PubChem CID21351534
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid
SMILESCCC1OC(CC)C2C3OC(CC3CCC(=O)O)C12
InChIInChI=1S/C15H24O4/c1-3-9-13-11-7-8(5-6-12(16)17)15(19-11)14(13)10(4-2)18-9/h8-11,13-15H,3-7H2,1-2H3,(H,16,17)
InChIKeyPSGLOXBFYMWLPM-UHFFFAOYSA-N
XLogP2.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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)propanoic acid?
The IUPAC name of 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid (CID 21351534) is 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid.
What is the SMILES notation for 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid?
The canonical SMILES for 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid is CCC1OC(CC)C2C3OC(CC3CCC(=O)O)C12.
What is the InChIKey of 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid?
The InChIKey is PSGLOXBFYMWLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-3-9-13-11-7-8(5-6-12(16)17)15(19-11)14(13)10(4-2)18-9/h8-11,13-15H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid?
3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid has a molecular weight of 268.35 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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)propanoic acid is sourced from PubChem (CID 21351534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).