1-adamantyl octanoate

C18H30O2 — CID 14795131

IUPAC1-adamantyl octanoate
SMILESCCCCCCCC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-17(19)20-18-11-14-8-15(12-18)10-16(9-14)13-18/h14-16H,2-13H2,1H3
InChIKeyMEQIQPANPVEQMZ-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.86
Rot. Bonds7

About 1-adamantyl octanoate

1-adamantyl octanoate (PubChem CID 14795131) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-adamantyl octanoate.

Molecular Properties

Compound Name1-adamantyl octanoate
PubChem CID14795131
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name1-adamantyl octanoate
SMILESCCCCCCCC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-17(19)20-18-11-14-8-15(12-18)10-16(9-14)13-18/h14-16H,2-13H2,1H3
InChIKeyMEQIQPANPVEQMZ-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-adamantyl octanoate with MolForge

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

Launch Full Analysis

Related Compounds

Tricyclo(3.3.1.13,7)decane-1-acetic acid, methyl ester
CID 141339
1-Adamantyl acetate
CID 519973
Isopropyl adamantane-1-carboxylate
CID 585453
3-(Acetyloxy)-1-adamantanecarboxylic acid
CID 2818210
4-Oxo-1-adamantyl acetate
CID 2843184
Tricyclo(3.3.1.13,7)decane-1-carboxylic acid, tricyclo(3.3.1.13,7)dec-1-yl ester
CID 3308079
5-Methoxyadamantan-2-one
CID 528352
Adamantane-1-carboxylic acid, tert.-butyl ester
CID 11831432
Dodecyl 1-adamantanecarboxylate
CID 585432
Hexyl 1-adamantanecarboxylate
CID 585438
1-Adamantanecarboxylic acid, 2-butyl ester
CID 585439
2-Ethoxycarbonyladamantane
CID 6422900

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl octanoate?
The IUPAC name of 1-adamantyl octanoate (CID 14795131) is 1-adamantyl octanoate.
What is the SMILES notation for 1-adamantyl octanoate?
The canonical SMILES for 1-adamantyl octanoate is CCCCCCCC(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl octanoate?
The InChIKey is MEQIQPANPVEQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-2-3-4-5-6-7-17(19)20-18-11-14-8-15(12-18)10-16(9-14)13-18/h14-16H,2-13H2,1H3.
What are the key properties of 1-adamantyl octanoate?
1-adamantyl octanoate has a molecular weight of 278.44 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl octanoate is sourced from PubChem (CID 14795131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).