5-(2,4,4-trimethylpentan-2-yl)cyclooctan-1-one

C16H30O — CID 143292518

IUPAC5-(2,4,4-trimethylpentan-2-yl)cyclooctan-1-one
SMILESCC(C)(C)CC(C)(C)C1CCCC(=O)CCC1
InChIInChI=1S/C16H30O/c1-15(2,3)12-16(4,5)13-8-6-10-14(17)11-7-9-13/h13H,6-12H2,1-5H3
InChIKeyVXGDKUVRPVPVAZ-UHFFFAOYSA-N
MW238.41 g/mol
LogP4.99
Rot. Bonds2

About 5-(2,4,4-trimethylpentan-2-yl)cyclooctan-1-one

5-(2,4,4-trimethylpentan-2-yl)cyclooctan-1-one (PubChem CID 143292518) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is 5-(2,4,4-trimethylpentan-2-yl)cyclooctan-1-one.

Molecular Properties

Compound Name5-(2,4,4-trimethylpentan-2-yl)cyclooctan-1-one
PubChem CID143292518
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Name5-(2,4,4-trimethylpentan-2-yl)cyclooctan-1-one
SMILESCC(C)(C)CC(C)(C)C1CCCC(=O)CCC1
InChIInChI=1S/C16H30O/c1-15(2,3)12-16(4,5)13-8-6-10-14(17)11-7-9-13/h13H,6-12H2,1-5H3
InChIKeyVXGDKUVRPVPVAZ-UHFFFAOYSA-N
XLogP4.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-(2,4,4-trimethylpentan-2-yl)cyclooctan-1-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-(2,4,4-trimethylpentan-2-yl)cyclooctan-1-one?
The IUPAC name of 5-(2,4,4-trimethylpentan-2-yl)cyclooctan-1-one (CID 143292518) is 5-(2,4,4-trimethylpentan-2-yl)cyclooctan-1-one.
What is the SMILES notation for 5-(2,4,4-trimethylpentan-2-yl)cyclooctan-1-one?
The canonical SMILES for 5-(2,4,4-trimethylpentan-2-yl)cyclooctan-1-one is CC(C)(C)CC(C)(C)C1CCCC(=O)CCC1.
What is the InChIKey of 5-(2,4,4-trimethylpentan-2-yl)cyclooctan-1-one?
The InChIKey is VXGDKUVRPVPVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O/c1-15(2,3)12-16(4,5)13-8-6-10-14(17)11-7-9-13/h13H,6-12H2,1-5H3.
What are the key properties of 5-(2,4,4-trimethylpentan-2-yl)cyclooctan-1-one?
5-(2,4,4-trimethylpentan-2-yl)cyclooctan-1-one has a molecular weight of 238.41 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,4-trimethylpentan-2-yl)cyclooctan-1-one is sourced from PubChem (CID 143292518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).