2,4-dimethylheptane

C9H19- — CID 91087894

IUPAC2,4-dimethylheptane
SMILESCCCC(C)C[C-](C)C
InChIInChI=1S/C9H19/c1-5-6-9(4)7-8(2)3/h9H,5-7H2,1-4H3/q-1
InChIKeyDBYROBZDZWUOCF-UHFFFAOYSA-N
MW127.25 g/mol
LogP3.43
Rot. Bonds4

About 2,4-dimethylheptane

2,4-dimethylheptane (PubChem CID 91087894) has the molecular formula C9H19- and a molecular weight of 127.25 g/mol. Its IUPAC name is 2,4-dimethylheptane.

Molecular Properties

Compound Name2,4-dimethylheptane
PubChem CID91087894
Molecular FormulaC9H19-
Molecular Weight127.25 g/mol
Exact Mass127.15
IUPAC Name2,4-dimethylheptane
SMILESCCCC(C)C[C-](C)C
InChIInChI=1S/C9H19/c1-5-6-9(4)7-8(2)3/h9H,5-7H2,1-4H3/q-1
InChIKeyDBYROBZDZWUOCF-UHFFFAOYSA-N
XLogP3.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.25
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,4-dimethylheptane 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 2,4-dimethylheptane?
The IUPAC name of 2,4-dimethylheptane (CID 91087894) is 2,4-dimethylheptane.
What is the SMILES notation for 2,4-dimethylheptane?
The canonical SMILES for 2,4-dimethylheptane is CCCC(C)C[C-](C)C.
What is the InChIKey of 2,4-dimethylheptane?
The InChIKey is DBYROBZDZWUOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19/c1-5-6-9(4)7-8(2)3/h9H,5-7H2,1-4H3/q-1.
What are the key properties of 2,4-dimethylheptane?
2,4-dimethylheptane has a molecular weight of 127.25 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylheptane is sourced from PubChem (CID 91087894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).