2-(1-adamantyl)propan-2-yl tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate

C24H34O2 — CID 18008737

IUPAC2-(1-adamantyl)propan-2-yl tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
SMILESCC(C)(OC(=O)C1CC2C3C=CC(C3)C2C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H34O2/c1-23(2,24-11-14-5-15(12-24)7-16(6-14)13-24)26-22(25)19-9-20-17-3-4-18(8-17)21(20)10-19/h3-4,14-21H,5-13H2,1-2H3
InChIKeyHVTCEZZDYIJWBZ-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.37
Rot. Bonds3

About 2-(1-adamantyl)propan-2-yl tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate

2-(1-adamantyl)propan-2-yl tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate (PubChem CID 18008737) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
PubChem CID18008737
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name2-(1-adamantyl)propan-2-yl tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
SMILESCC(C)(OC(=O)C1CC2C3C=CC(C3)C2C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H34O2/c1-23(2,24-11-14-5-15(12-24)7-16(6-14)13-24)26-22(25)19-9-20-17-3-4-18(8-17)21(20)10-19/h3-4,14-21H,5-13H2,1-2H3
InChIKeyHVTCEZZDYIJWBZ-UHFFFAOYSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
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 2-(1-adamantyl)propan-2-yl tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate (CID 18008737) is 2-(1-adamantyl)propan-2-yl tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate is CC(C)(OC(=O)C1CC2C3C=CC(C3)C2C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
The InChIKey is HVTCEZZDYIJWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O2/c1-23(2,24-11-14-5-15(12-24)7-16(6-14)13-24)26-22(25)19-9-20-17-3-4-18(8-17)21(20)10-19/h3-4,14-21H,5-13H2,1-2H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
2-(1-adamantyl)propan-2-yl tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate has a molecular weight of 354.53 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate is sourced from PubChem (CID 18008737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).