3-(octadecylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid

C27H49NO3 — CID 58722592

IUPAC3-(octadecylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C27H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-26(29)24-22-18-19-23(21-22)25(24)27(30)31/h22-25H,2-21H2,1H3,(H,28,29)(H,30,31)
InChIKeyUIRIAPAQMRHJRT-UHFFFAOYSA-N
MW435.69 g/mol
LogP7.11
Rot. Bonds19

About 3-(octadecylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid

3-(octadecylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 58722592) has the molecular formula C27H49NO3 and a molecular weight of 435.69 g/mol. Its IUPAC name is 3-(octadecylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(octadecylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID58722592
Molecular FormulaC27H49NO3
Molecular Weight435.69 g/mol
Exact Mass435.37
IUPAC Name3-(octadecylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C27H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-26(29)24-22-18-19-23(21-22)25(24)27(30)31/h22-25H,2-21H2,1H3,(H,28,29)(H,30,31)
InChIKeyUIRIAPAQMRHJRT-UHFFFAOYSA-N
XLogP7.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.69
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(octadecylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(octadecylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 58722592) is 3-(octadecylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(octadecylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(octadecylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is CCCCCCCCCCCCCCCCCCNC(=O)C1C2CCC(C2)C1C(=O)O.
What is the InChIKey of 3-(octadecylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is UIRIAPAQMRHJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-26(29)24-22-18-19-23(21-22)25(24)27(30)31/h22-25H,2-21H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 3-(octadecylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
3-(octadecylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 435.69 g/mol, XLogP of 7.11, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octadecylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 58722592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).