1-[2-(1-adamantyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C21H30O2 — CID 18003141

IUPAC1-[2-(1-adamantyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C12CC3CC(CC(C3)C1)C2)C12C=CC(CC1C(=O)O)C2
InChIInChI=1S/C21H30O2/c1-19(2,21-4-3-13(12-21)8-17(21)18(22)23)20-9-14-5-15(10-20)7-16(6-14)11-20/h3-4,13-17H,5-12H2,1-2H3,(H,22,23)
InChIKeyOKHNRKPGDCLUQG-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.90
Rot. Bonds3

About 1-[2-(1-adamantyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

1-[2-(1-adamantyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 18003141) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-adamantyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID18003141
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name1-[2-(1-adamantyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C12CC3CC(CC(C3)C1)C2)C12C=CC(CC1C(=O)O)C2
InChIInChI=1S/C21H30O2/c1-19(2,21-4-3-13(12-21)8-17(21)18(22)23)20-9-14-5-15(10-20)7-16(6-14)11-20/h3-4,13-17H,5-12H2,1-2H3,(H,22,23)
InChIKeyOKHNRKPGDCLUQG-UHFFFAOYSA-N
XLogP4.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-[2-(1-adamantyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 1-[2-(1-adamantyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 18003141) is 1-[2-(1-adamantyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 1-[2-(1-adamantyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 1-[2-(1-adamantyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)(C12CC3CC(CC(C3)C1)C2)C12C=CC(CC1C(=O)O)C2.
What is the InChIKey of 1-[2-(1-adamantyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is OKHNRKPGDCLUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-19(2,21-4-3-13(12-21)8-17(21)18(22)23)20-9-14-5-15(10-20)7-16(6-14)11-20/h3-4,13-17H,5-12H2,1-2H3,(H,22,23).
What are the key properties of 1-[2-(1-adamantyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
1-[2-(1-adamantyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 314.47 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 18003141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).