methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate

C13H24O3 — CID 10489549

IUPACmethyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate
SMILESCOC(=O)C(C)(C)C(C)CC(=O)C(C)(C)C
InChIInChI=1S/C13H24O3/c1-9(8-10(14)12(2,3)4)13(5,6)11(15)16-7/h9H,8H2,1-7H3
InChIKeyZLORWSBXOHRTHD-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.83
Rot. Bonds4

About methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate

methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate (PubChem CID 10489549) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate.

Molecular Properties

Compound Namemethyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate
PubChem CID10489549
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namemethyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate
SMILESCOC(=O)C(C)(C)C(C)CC(=O)C(C)(C)C
InChIInChI=1S/C13H24O3/c1-9(8-10(14)12(2,3)4)13(5,6)11(15)16-7/h9H,8H2,1-7H3
InChIKeyZLORWSBXOHRTHD-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2,2,3-trimethylheptanoate
CID 87200659
methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654768
methyl 2,2,3-trimethylhexadecanoate
CID 87793421
dimethyl 2,2,3-trimethyldecanedioate
CID 146264674
methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol
CID 87522003
diethyl 2,2,3-trimethylpentanedioate
CID 13244610
methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride
CID 105481491
dimethyl 3-amino-2,2,4,4-tetramethylpentanedioate
CID 105489493
5-iodo-2,2-dimethylhexan-3-one
CID 22934221
5-aminooxy-2,2-dimethylhexan-3-one
CID 22479459
methyl (3S,5R,7S)-3-hydroxy-2,2,5,7,8,8-hexamethylnonanoate
CID 126628564
5-hydroxy-2,2,8,8-tetramethylnonane-3,7-dione
CID 90394412

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate?
The IUPAC name of methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate (CID 10489549) is methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate.
What is the SMILES notation for methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate?
The canonical SMILES for methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate is COC(=O)C(C)(C)C(C)CC(=O)C(C)(C)C.
What is the InChIKey of methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate?
The InChIKey is ZLORWSBXOHRTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-9(8-10(14)12(2,3)4)13(5,6)11(15)16-7/h9H,8H2,1-7H3.
What are the key properties of methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate?
methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate has a molecular weight of 228.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate is sourced from PubChem (CID 10489549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).