(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid

C16H30O4 — CID 54031872

IUPAC(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
SMILESCCCCC[C@@H](C)CC(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H30O4/c1-6-7-8-9-12(2)10-13(15(18)19)11-14(17)20-16(3,4)5/h12-13H,6-11H2,1-5H3,(H,18,19)/t12-,13?/m1/s1
InChIKeyLGEAKNMJONWWMG-PZORYLMUSA-N
MW286.41 g/mol
LogP4.03
Rot. Bonds9

About (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid

(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid (PubChem CID 54031872) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
PubChem CID54031872
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
SMILESCCCCC[C@@H](C)CC(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H30O4/c1-6-7-8-9-12(2)10-13(15(18)19)11-14(17)20-16(3,4)5/h12-13H,6-11H2,1-5H3,(H,18,19)/t12-,13?/m1/s1
InChIKeyLGEAKNMJONWWMG-PZORYLMUSA-N
XLogP4.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031873
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]heptanoic acid
CID 21031299
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
CID 174448330
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
CID 54311211
tert-butyl 3,5-dimethyldodecanoate
CID 118536069
tert-butyl 3-methyloctanoate
CID 118562795
(2R)-2-(2-methyloctyl)hexadecanoic acid
CID 174649727
2-butyl-4-methylundecanoic acid
CID 170848284
tert-butyl (3S,5R)-3-amino-5-methylnonanoate
CID 86594296
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
tert-butyl (3S,5S)-3-(azidomethyl)-5-methyldecanoate
CID 57076224
2-heptyl-4-methylhexadecanedioic acid
CID 174745209

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid?
The IUPAC name of (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid (CID 54031872) is (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid.
What is the SMILES notation for (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid?
The canonical SMILES for (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid is CCCCC[C@@H](C)CC(CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid?
The InChIKey is LGEAKNMJONWWMG-PZORYLMUSA-N. The full InChI is InChI=1S/C16H30O4/c1-6-7-8-9-12(2)10-13(15(18)19)11-14(17)20-16(3,4)5/h12-13H,6-11H2,1-5H3,(H,18,19)/t12-,13?/m1/s1.
What are the key properties of (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid?
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid has a molecular weight of 286.41 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid is sourced from PubChem (CID 54031872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).