methyl 2,3-bis(2-methylpropyl)-4-oxooctanoate

C17H32O3 — CID 142730002

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

About methyl 2,3-bis(2-methylpropyl)-4-oxooctanoate

methyl 2,3-bis(2-methylpropyl)-4-oxooctanoate (PubChem CID 142730002) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is methyl 2,3-bis(2-methylpropyl)-4-oxooctanoate.

Molecular Properties

Compound Namemethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate
PubChem CID142730002
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Namemethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate
SMILESCCCCC(=O)C(CC(C)C)C(CC(C)C)C(=O)OC
InChIInChI=1S/C17H32O3/c1-7-8-9-16(18)14(10-12(2)3)15(11-13(4)5)17(19)20-6/h12-15H,7-11H2,1-6H3
InChIKeySJZZNNUHOYCNNR-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

ethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate
CID 142729958
propan-2-yl 2,3-bis(2-methylpropyl)-4-oxoheptanoate
CID 142729998
propyl 2,3-bis(2-methylpropyl)-4-oxohexanoate
CID 142729978
methyl 4-oxo-2,3-di(propan-2-yl)octanoate
CID 142729967
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
2-methylpropyl 2,3-diethyl-4-oxooctanoate
CID 142729950
methyl 2,3-diethyl-4-oxoheptanoate
CID 142729976
methyl 2-methyl-3-oxododecanoate
CID 86063741
fermium;(2R,3S)-3-methoxycarbonyl-2-(2-methylpropyl)hexanoic acid
CID 59060134
ethyl N-[(4S)-2-methyl-5-oxononan-4-yl]carbamate
CID 100966373
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-bis(2-methylpropyl)-4-oxooctanoate?
The IUPAC name of methyl 2,3-bis(2-methylpropyl)-4-oxooctanoate (CID 142730002) is methyl 2,3-bis(2-methylpropyl)-4-oxooctanoate.
What is the SMILES notation for methyl 2,3-bis(2-methylpropyl)-4-oxooctanoate?
The canonical SMILES for methyl 2,3-bis(2-methylpropyl)-4-oxooctanoate is CCCCC(=O)C(CC(C)C)C(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 2,3-bis(2-methylpropyl)-4-oxooctanoate?
The InChIKey is SJZZNNUHOYCNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-7-8-9-16(18)14(10-12(2)3)15(11-13(4)5)17(19)20-6/h12-15H,7-11H2,1-6H3.
What are the key properties of methyl 2,3-bis(2-methylpropyl)-4-oxooctanoate?
methyl 2,3-bis(2-methylpropyl)-4-oxooctanoate 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 methyl 2,3-bis(2-methylpropyl)-4-oxooctanoate is sourced from PubChem (CID 142730002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).