5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione

C16H28O3 — CID 58195604

IUPAC5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione
SMILESCC(=O)C(C)(C)CC(C)(CC(C)(C)C(C)=O)C(C)=O
InChIInChI=1S/C16H28O3/c1-11(17)14(4,5)9-16(8,13(3)19)10-15(6,7)12(2)18/h9-10H2,1-8H3
InChIKeyZWPTVXFAXXIRBE-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.59
Rot. Bonds7

About 5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione

5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione (PubChem CID 58195604) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione.

Molecular Properties

Compound Name5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione
PubChem CID58195604
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione
SMILESCC(=O)C(C)(C)CC(C)(CC(C)(C)C(C)=O)C(C)=O
InChIInChI=1S/C16H28O3/c1-11(17)14(4,5)9-16(8,13(3)19)10-15(6,7)12(2)18/h9-10H2,1-8H3
InChIKeyZWPTVXFAXXIRBE-UHFFFAOYSA-N
XLogP3.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione?
The IUPAC name of 5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione (CID 58195604) is 5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione.
What is the SMILES notation for 5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione?
The canonical SMILES for 5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione is CC(=O)C(C)(C)CC(C)(CC(C)(C)C(C)=O)C(C)=O.
What is the InChIKey of 5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione?
The InChIKey is ZWPTVXFAXXIRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-11(17)14(4,5)9-16(8,13(3)19)10-15(6,7)12(2)18/h9-10H2,1-8H3.
What are the key properties of 5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione?
5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione has a molecular weight of 268.40 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione is sourced from PubChem (CID 58195604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).