6-(1-adamantylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C18H25NO3 — CID 3246773

IUPAC6-(1-adamantylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25NO3/c20-16(14-3-1-2-4-15(14)17(21)22)19-18-8-11-5-12(9-18)7-13(6-11)10-18/h1-2,11-15H,3-10H2,(H,19,20)(H,21,22)
InChIKeyKYSKQMKJRXGEIK-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.74
Rot. Bonds3

About 6-(1-adamantylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(1-adamantylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 3246773) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 6-(1-adamantylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(1-adamantylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID3246773
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name6-(1-adamantylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25NO3/c20-16(14-3-1-2-4-15(14)17(21)22)19-18-8-11-5-12(9-18)7-13(6-11)10-18/h1-2,11-15H,3-10H2,(H,19,20)(H,21,22)
InChIKeyKYSKQMKJRXGEIK-UHFFFAOYSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-adamantylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(1-adamantylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 3246773) is 6-(1-adamantylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(1-adamantylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(1-adamantylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 6-(1-adamantylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KYSKQMKJRXGEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c20-16(14-3-1-2-4-15(14)17(21)22)19-18-8-11-5-12(9-18)7-13(6-11)10-18/h1-2,11-15H,3-10H2,(H,19,20)(H,21,22).
What are the key properties of 6-(1-adamantylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(1-adamantylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-adamantylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 3246773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).