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

C19H26O2 — CID 18183692

IUPAC1-(2-methyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1(C23C=CC(CC2C(=O)O)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H26O2/c1-18(14-5-12-4-13(7-14)8-15(18)6-12)19-3-2-11(10-19)9-16(19)17(20)21/h2-3,11-16H,4-10H2,1H3,(H,20,21)
InChIKeyFSRHBWWTVHMEMH-UHFFFAOYSA-N
MW286.41 g/mol
LogP4.12
Rot. Bonds2

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

1-(2-methyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 18183692) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is 1-(2-methyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID18183692
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name1-(2-methyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1(C23C=CC(CC2C(=O)O)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H26O2/c1-18(14-5-12-4-13(7-14)8-15(18)6-12)19-3-2-11(10-19)9-16(19)17(20)21/h2-3,11-16H,4-10H2,1H3,(H,20,21)
InChIKeyFSRHBWWTVHMEMH-UHFFFAOYSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.12
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-methyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 1-(2-methyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 18183692) is 1-(2-methyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 1-(2-methyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC1(C23C=CC(CC2C(=O)O)C3)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-methyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FSRHBWWTVHMEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2/c1-18(14-5-12-4-13(7-14)8-15(18)6-12)19-3-2-11(10-19)9-16(19)17(20)21/h2-3,11-16H,4-10H2,1H3,(H,20,21).
What are the key properties of 1-(2-methyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
1-(2-methyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 286.41 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 18183692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).