5-(1-adamantyl)-2-ethoxypent-1-en-3-one

C17H26O2 — CID 162741081

IUPAC5-(1-adamantyl)-2-ethoxypent-1-en-3-one
SMILESC=C(OCC)C(=O)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26O2/c1-3-19-12(2)16(18)4-5-17-9-13-6-14(10-17)8-15(7-13)11-17/h13-15H,2-11H2,1H3
InChIKeyGCEFEAZLZHLVFO-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.10
Rot. Bonds6

About 5-(1-adamantyl)-2-ethoxypent-1-en-3-one

5-(1-adamantyl)-2-ethoxypent-1-en-3-one (PubChem CID 162741081) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 5-(1-adamantyl)-2-ethoxypent-1-en-3-one.

Molecular Properties

Compound Name5-(1-adamantyl)-2-ethoxypent-1-en-3-one
PubChem CID162741081
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name5-(1-adamantyl)-2-ethoxypent-1-en-3-one
SMILESC=C(OCC)C(=O)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26O2/c1-3-19-12(2)16(18)4-5-17-9-13-6-14(10-17)8-15(7-13)11-17/h13-15H,2-11H2,1H3
InChIKeyGCEFEAZLZHLVFO-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-(1-adamantyl)-2-ethoxypent-1-en-3-one 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 5-(1-adamantyl)-2-ethoxypent-1-en-3-one?
The IUPAC name of 5-(1-adamantyl)-2-ethoxypent-1-en-3-one (CID 162741081) is 5-(1-adamantyl)-2-ethoxypent-1-en-3-one.
What is the SMILES notation for 5-(1-adamantyl)-2-ethoxypent-1-en-3-one?
The canonical SMILES for 5-(1-adamantyl)-2-ethoxypent-1-en-3-one is C=C(OCC)C(=O)CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-(1-adamantyl)-2-ethoxypent-1-en-3-one?
The InChIKey is GCEFEAZLZHLVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-19-12(2)16(18)4-5-17-9-13-6-14(10-17)8-15(7-13)11-17/h13-15H,2-11H2,1H3.
What are the key properties of 5-(1-adamantyl)-2-ethoxypent-1-en-3-one?
5-(1-adamantyl)-2-ethoxypent-1-en-3-one has a molecular weight of 262.39 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-2-ethoxypent-1-en-3-one is sourced from PubChem (CID 162741081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).