2,2-dimethyloctane-3,5-dione

C10H18O2 — CID 14919057

IUPAC2,2-dimethyloctane-3,5-dione
SMILESCCCC(=O)CC(=O)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-5-6-8(11)7-9(12)10(2,3)4/h5-7H2,1-4H3
InChIKeyKBOBBVDOPFIWIT-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.36
Rot. Bonds4

About 2,2-dimethyloctane-3,5-dione

2,2-dimethyloctane-3,5-dione (PubChem CID 14919057) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2,2-dimethyloctane-3,5-dione.

Molecular Properties

Compound Name2,2-dimethyloctane-3,5-dione
PubChem CID14919057
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2,2-dimethyloctane-3,5-dione
SMILESCCCC(=O)CC(=O)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-5-6-8(11)7-9(12)10(2,3)4/h5-7H2,1-4H3
InChIKeyKBOBBVDOPFIWIT-UHFFFAOYSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyloctane-3,5-dione?
The IUPAC name of 2,2-dimethyloctane-3,5-dione (CID 14919057) is 2,2-dimethyloctane-3,5-dione.
What is the SMILES notation for 2,2-dimethyloctane-3,5-dione?
The canonical SMILES for 2,2-dimethyloctane-3,5-dione is CCCC(=O)CC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyloctane-3,5-dione?
The InChIKey is KBOBBVDOPFIWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-6-8(11)7-9(12)10(2,3)4/h5-7H2,1-4H3.
What are the key properties of 2,2-dimethyloctane-3,5-dione?
2,2-dimethyloctane-3,5-dione has a molecular weight of 170.25 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyloctane-3,5-dione is sourced from PubChem (CID 14919057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).