2-methylpropyl 4-oxo-2,3-di(propan-2-yl)hexanoate

C16H30O3 — CID 142729927

IUPAC2-methylpropyl 4-oxo-2,3-di(propan-2-yl)hexanoate
SMILESCCC(=O)C(C(C)C)C(C(=O)OCC(C)C)C(C)C
InChIInChI=1S/C16H30O3/c1-8-13(17)14(11(4)5)15(12(6)7)16(18)19-9-10(2)3/h10-12,14-15H,8-9H2,1-7H3
InChIKeyKALTVTHIEBCTSJ-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.71
Rot. Bonds8

About 2-methylpropyl 4-oxo-2,3-di(propan-2-yl)hexanoate

2-methylpropyl 4-oxo-2,3-di(propan-2-yl)hexanoate (PubChem CID 142729927) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 2-methylpropyl 4-oxo-2,3-di(propan-2-yl)hexanoate.

Molecular Properties

Compound Name2-methylpropyl 4-oxo-2,3-di(propan-2-yl)hexanoate
PubChem CID142729927
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name2-methylpropyl 4-oxo-2,3-di(propan-2-yl)hexanoate
SMILESCCC(=O)C(C(C)C)C(C(=O)OCC(C)C)C(C)C
InChIInChI=1S/C16H30O3/c1-8-13(17)14(11(4)5)15(12(6)7)16(18)19-9-10(2)3/h10-12,14-15H,8-9H2,1-7H3
InChIKeyKALTVTHIEBCTSJ-UHFFFAOYSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl 2-bromo-3-methylbutanoate
CID 139689858
2-methylpropyl 2,3-diethyl-4-oxooctanoate
CID 142729950
2-methylpropyl 3-hydroxy-2-methylpropanoate
CID 14114444
2-methylpropyl 2-(aminomethyl)butanoate
CID 65220185
2-methylpropyl 2-sulfanylpentanoate
CID 87341273
[4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate
CID 69305038
methyl 4-oxo-2,3-di(propan-2-yl)octanoate
CID 142729967
(4R)-4-amino-5-methylhexan-3-one
CID 88898778
CID 136863386
CID 136863386
2-methylpropyl acetate;hydrate
CID 86585368
bis(2-methylpropyl) 2-butylpropanedioate
CID 141396067
bis(2-methylpropyl) 2,3-dipropoxybutanedioate
CID 139989269

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-oxo-2,3-di(propan-2-yl)hexanoate?
The IUPAC name of 2-methylpropyl 4-oxo-2,3-di(propan-2-yl)hexanoate (CID 142729927) is 2-methylpropyl 4-oxo-2,3-di(propan-2-yl)hexanoate.
What is the SMILES notation for 2-methylpropyl 4-oxo-2,3-di(propan-2-yl)hexanoate?
The canonical SMILES for 2-methylpropyl 4-oxo-2,3-di(propan-2-yl)hexanoate is CCC(=O)C(C(C)C)C(C(=O)OCC(C)C)C(C)C.
What is the InChIKey of 2-methylpropyl 4-oxo-2,3-di(propan-2-yl)hexanoate?
The InChIKey is KALTVTHIEBCTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-8-13(17)14(11(4)5)15(12(6)7)16(18)19-9-10(2)3/h10-12,14-15H,8-9H2,1-7H3.
What are the key properties of 2-methylpropyl 4-oxo-2,3-di(propan-2-yl)hexanoate?
2-methylpropyl 4-oxo-2,3-di(propan-2-yl)hexanoate has a molecular weight of 270.41 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-oxo-2,3-di(propan-2-yl)hexanoate is sourced from PubChem (CID 142729927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).