3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C20H35NO4 — CID 3056555

IUPAC3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCCCCCCCCNC(=O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C20H35NO4/c1-2-3-4-5-6-7-8-9-10-11-14-21-19(22)17-15-12-13-16(25-15)18(17)20(23)24/h15-18H,2-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyAQAASXAXUUOAFW-UHFFFAOYSA-N
MW353.50 g/mol
LogP3.90
Rot. Bonds13

About 3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 3056555) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is 3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID3056555
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Name3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCCCCCCCCNC(=O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C20H35NO4/c1-2-3-4-5-6-7-8-9-10-11-14-21-19(22)17-15-12-13-16(25-15)18(17)20(23)24/h15-18H,2-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyAQAASXAXUUOAFW-UHFFFAOYSA-N
XLogP3.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 3056555) is 3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCCCCCCCCCCCNC(=O)C1C2CCC(O2)C1C(=O)O.
What is the InChIKey of 3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is AQAASXAXUUOAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO4/c1-2-3-4-5-6-7-8-9-10-11-14-21-19(22)17-15-12-13-16(25-15)18(17)20(23)24/h15-18H,2-14H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 353.50 g/mol, XLogP of 3.90, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 3056555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).