2,2,4,4,5,7,7-heptamethyloctane-3,6-dione

C15H28O2 — CID 175618995

IUPAC2,2,4,4,5,7,7-heptamethyloctane-3,6-dione
SMILESCC(C(=O)C(C)(C)C)C(C)(C)C(=O)C(C)(C)C
InChIInChI=1S/C15H28O2/c1-10(11(16)13(2,3)4)15(8,9)12(17)14(5,6)7/h10H,1-9H3
InChIKeyCSRPEGCEKFVYPV-UHFFFAOYSA-N
MW240.39 g/mol
LogP3.88
Rot. Bonds3

About 2,2,4,4,5,7,7-heptamethyloctane-3,6-dione

2,2,4,4,5,7,7-heptamethyloctane-3,6-dione (PubChem CID 175618995) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2,2,4,4,5,7,7-heptamethyloctane-3,6-dione.

Molecular Properties

Compound Name2,2,4,4,5,7,7-heptamethyloctane-3,6-dione
PubChem CID175618995
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name2,2,4,4,5,7,7-heptamethyloctane-3,6-dione
SMILESCC(C(=O)C(C)(C)C)C(C)(C)C(=O)C(C)(C)C
InChIInChI=1S/C15H28O2/c1-10(11(16)13(2,3)4)15(8,9)12(17)14(5,6)7/h10H,1-9H3
InChIKeyCSRPEGCEKFVYPV-UHFFFAOYSA-N
XLogP3.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,5,7,7-heptamethyloctane-3,6-dione?
The IUPAC name of 2,2,4,4,5,7,7-heptamethyloctane-3,6-dione (CID 175618995) is 2,2,4,4,5,7,7-heptamethyloctane-3,6-dione.
What is the SMILES notation for 2,2,4,4,5,7,7-heptamethyloctane-3,6-dione?
The canonical SMILES for 2,2,4,4,5,7,7-heptamethyloctane-3,6-dione is CC(C(=O)C(C)(C)C)C(C)(C)C(=O)C(C)(C)C.
What is the InChIKey of 2,2,4,4,5,7,7-heptamethyloctane-3,6-dione?
The InChIKey is CSRPEGCEKFVYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-10(11(16)13(2,3)4)15(8,9)12(17)14(5,6)7/h10H,1-9H3.
What are the key properties of 2,2,4,4,5,7,7-heptamethyloctane-3,6-dione?
2,2,4,4,5,7,7-heptamethyloctane-3,6-dione has a molecular weight of 240.39 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,5,7,7-heptamethyloctane-3,6-dione is sourced from PubChem (CID 175618995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).