2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid

C16H26O3 — CID 20771720

IUPAC2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid
SMILESCCC1OC(CC)C2C3CC(CC3C(C)C(=O)O)C12
InChIInChI=1S/C16H26O3/c1-4-12-14-9-6-10(8(3)16(17)18)11(7-9)15(14)13(5-2)19-12/h8-15H,4-7H2,1-3H3,(H,17,18)
InChIKeyFVWCXSXZWYXQNP-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.18
Rot. Bonds4

About 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid

2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid (PubChem CID 20771720) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid.

Molecular Properties

Compound Name2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid
PubChem CID20771720
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid
SMILESCCC1OC(CC)C2C3CC(CC3C(C)C(=O)O)C12
InChIInChI=1S/C16H26O3/c1-4-12-14-9-6-10(8(3)16(17)18)11(7-9)15(14)13(5-2)19-12/h8-15H,4-7H2,1-3H3,(H,17,18)
InChIKeyFVWCXSXZWYXQNP-UHFFFAOYSA-N
XLogP3.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,7-Methano-1H-indene-5-carboxylic acid, octahydro-, ethyl ester
CID 109171
hexahydro-4,7-methano-iso-benzofuran-1(3H)-one
CID 4518867
(1S,2S,5S,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 101370439
(1S,2S,5R,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 101370440
(2R,6S)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 134965819
5-(3,3-Dimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-2-one
CID 86011225
(1R,2R,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 12892871
(1R,2S,6R,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 12892873
(1S,2R,6R,7R)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 12892874
Methyl 6-(3-hydroxymethyl-bicyclo[2.2.1]hept-2-yl)-hexanoate
CID 13829867
(1-Ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336206
3-[2-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]oxolan-2-one
CID 18336225

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid?
The IUPAC name of 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid (CID 20771720) is 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid.
What is the SMILES notation for 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid?
The canonical SMILES for 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid is CCC1OC(CC)C2C3CC(CC3C(C)C(=O)O)C12.
What is the InChIKey of 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid?
The InChIKey is FVWCXSXZWYXQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-4-12-14-9-6-10(8(3)16(17)18)11(7-9)15(14)13(5-2)19-12/h8-15H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid?
2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid has a molecular weight of 266.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid is sourced from PubChem (CID 20771720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).