propyl 2,3-bis(2-methylpropyl)-4-oxohexanoate

C17H32O3 — CID 142729978

IUPACpropyl 2,3-bis(2-methylpropyl)-4-oxohexanoate
SMILESCCCOC(=O)C(CC(C)C)C(CC(C)C)C(=O)CC
InChIInChI=1S/C17H32O3/c1-7-9-20-17(19)15(11-13(5)6)14(10-12(3)4)16(18)8-2/h12-15H,7-11H2,1-6H3
InChIKeyGVFLMWGXDSTNIU-UHFFFAOYSA-N
MW284.44 g/mol
LogP4.24
Rot. Bonds10

About propyl 2,3-bis(2-methylpropyl)-4-oxohexanoate

propyl 2,3-bis(2-methylpropyl)-4-oxohexanoate (PubChem CID 142729978) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is propyl 2,3-bis(2-methylpropyl)-4-oxohexanoate.

Molecular Properties

Compound Namepropyl 2,3-bis(2-methylpropyl)-4-oxohexanoate
PubChem CID142729978
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Namepropyl 2,3-bis(2-methylpropyl)-4-oxohexanoate
SMILESCCCOC(=O)C(CC(C)C)C(CC(C)C)C(=O)CC
InChIInChI=1S/C17H32O3/c1-7-9-20-17(19)15(11-13(5)6)14(10-12(3)4)16(18)8-2/h12-15H,7-11H2,1-6H3
InChIKeyGVFLMWGXDSTNIU-UHFFFAOYSA-N
XLogP4.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
ethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate
CID 142729958
propan-2-yl 2,3-bis(2-methylpropyl)-4-oxoheptanoate
CID 142729998
methyl 2,3-bis(2-methylpropyl)-4-oxooctanoate
CID 142730002
dipropyl 2,6-bis(2-methylpropyl)-4-oxoheptanedioate
CID 90839477
propyl (2S,3R)-3-hydroxy-2-methylbutanoate
CID 57018774
propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627
ethyl 2-(2-methylpropyl)-3-oxopentanoate
CID 141086544
octyl 2,3-diethyl-4-oxohexanoate
CID 142729905
propyl 2-chloro-3-methylbutanoate
CID 139690083
propyl (2R)-2-methylbutanoate
CID 86306230
propyl (2S)-2-chloropropanoate
CID 40565872

Frequently Asked Questions

What is the IUPAC name of propyl 2,3-bis(2-methylpropyl)-4-oxohexanoate?
The IUPAC name of propyl 2,3-bis(2-methylpropyl)-4-oxohexanoate (CID 142729978) is propyl 2,3-bis(2-methylpropyl)-4-oxohexanoate.
What is the SMILES notation for propyl 2,3-bis(2-methylpropyl)-4-oxohexanoate?
The canonical SMILES for propyl 2,3-bis(2-methylpropyl)-4-oxohexanoate is CCCOC(=O)C(CC(C)C)C(CC(C)C)C(=O)CC.
What is the InChIKey of propyl 2,3-bis(2-methylpropyl)-4-oxohexanoate?
The InChIKey is GVFLMWGXDSTNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-7-9-20-17(19)15(11-13(5)6)14(10-12(3)4)16(18)8-2/h12-15H,7-11H2,1-6H3.
What are the key properties of propyl 2,3-bis(2-methylpropyl)-4-oxohexanoate?
propyl 2,3-bis(2-methylpropyl)-4-oxohexanoate has a molecular weight of 284.44 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,3-bis(2-methylpropyl)-4-oxohexanoate is sourced from PubChem (CID 142729978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).