hexyl adamantane-1-carboxylate

C17H28O2 — CID 585438

IUPAChexyl adamantane-1-carboxylate
SMILESCCCCCCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H28O2/c1-2-3-4-5-6-19-16(18)17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,2-12H2,1H3
InChIKeyFNTBYCDLLBOPTG-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.33
Rot. Bonds6

About hexyl adamantane-1-carboxylate

hexyl adamantane-1-carboxylate (PubChem CID 585438) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is hexyl adamantane-1-carboxylate.

Molecular Properties

Compound Namehexyl adamantane-1-carboxylate
PubChem CID585438
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Namehexyl adamantane-1-carboxylate
SMILESCCCCCCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H28O2/c1-2-3-4-5-6-19-16(18)17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,2-12H2,1H3
InChIKeyFNTBYCDLLBOPTG-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hexyl adamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexyl adamantane-1-carboxylate?
The IUPAC name of hexyl adamantane-1-carboxylate (CID 585438) is hexyl adamantane-1-carboxylate.
What is the SMILES notation for hexyl adamantane-1-carboxylate?
The canonical SMILES for hexyl adamantane-1-carboxylate is CCCCCCOC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of hexyl adamantane-1-carboxylate?
The InChIKey is FNTBYCDLLBOPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-2-3-4-5-6-19-16(18)17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,2-12H2,1H3.
What are the key properties of hexyl adamantane-1-carboxylate?
hexyl adamantane-1-carboxylate has a molecular weight of 264.41 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl adamantane-1-carboxylate is sourced from PubChem (CID 585438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).