methyl 4-oxo-2,3-di(propan-2-yl)octanoate

C15H28O3 — CID 142729967

IUPACmethyl 4-oxo-2,3-di(propan-2-yl)octanoate
SMILESCCCCC(=O)C(C(C)C)C(C(=O)OC)C(C)C
InChIInChI=1S/C15H28O3/c1-7-8-9-12(16)13(10(2)3)14(11(4)5)15(17)18-6/h10-11,13-14H,7-9H2,1-6H3
InChIKeyGYVZEMFIYSXNCQ-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.46
Rot. Bonds8

About methyl 4-oxo-2,3-di(propan-2-yl)octanoate

methyl 4-oxo-2,3-di(propan-2-yl)octanoate (PubChem CID 142729967) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is methyl 4-oxo-2,3-di(propan-2-yl)octanoate.

Molecular Properties

Compound Namemethyl 4-oxo-2,3-di(propan-2-yl)octanoate
PubChem CID142729967
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Namemethyl 4-oxo-2,3-di(propan-2-yl)octanoate
SMILESCCCCC(=O)C(C(C)C)C(C(=O)OC)C(C)C
InChIInChI=1S/C15H28O3/c1-7-8-9-12(16)13(10(2)3)14(11(4)5)15(17)18-6/h10-11,13-14H,7-9H2,1-6H3
InChIKeyGYVZEMFIYSXNCQ-UHFFFAOYSA-N
XLogP3.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-hydroxy-2-propan-2-ylheptanoate
CID 62397377
methyl 2-methyl-3-oxododecanoate
CID 86063741
methyl 2,3-bis(2-methylpropyl)-4-oxooctanoate
CID 142730002
methyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate
CID 59686053
3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid
CID 118404303
methyl 3-hydroxy-4-methyl-2-propan-2-ylhexanoate
CID 62397567
methyl 2-(pentanoylamino)propanoate
CID 541659
methyl (2S)-2,6-diamino-7-oxoicosanoate
CID 163979090
methyl 2-fluoro-3-oxododecanoate
CID 141197568
methyl 2-acetyl-3-oxooctanoate
CID 10976817
2-methylheptan-3-one;hydrate
CID 176897102
methyl (2S)-2-aminohexanoate
CID 7018840

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2,3-di(propan-2-yl)octanoate?
The IUPAC name of methyl 4-oxo-2,3-di(propan-2-yl)octanoate (CID 142729967) is methyl 4-oxo-2,3-di(propan-2-yl)octanoate.
What is the SMILES notation for methyl 4-oxo-2,3-di(propan-2-yl)octanoate?
The canonical SMILES for methyl 4-oxo-2,3-di(propan-2-yl)octanoate is CCCCC(=O)C(C(C)C)C(C(=O)OC)C(C)C.
What is the InChIKey of methyl 4-oxo-2,3-di(propan-2-yl)octanoate?
The InChIKey is GYVZEMFIYSXNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-7-8-9-12(16)13(10(2)3)14(11(4)5)15(17)18-6/h10-11,13-14H,7-9H2,1-6H3.
What are the key properties of methyl 4-oxo-2,3-di(propan-2-yl)octanoate?
methyl 4-oxo-2,3-di(propan-2-yl)octanoate has a molecular weight of 256.39 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2,3-di(propan-2-yl)octanoate is sourced from PubChem (CID 142729967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).