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

C14H26O4 — CID 21031299

IUPAC(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]heptanoic acid
SMILESCCC[C@@H](C)CC(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H26O4/c1-6-7-10(2)8-11(13(16)17)9-12(15)18-14(3,4)5/h10-11H,6-9H2,1-5H3,(H,16,17)/t10-,11?/m1/s1
InChIKeyYDFXGYXAYDURTF-NFJWQWPMSA-N
MW258.36 g/mol
LogP3.25
Rot. Bonds7

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

(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]heptanoic acid (PubChem CID 21031299) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]heptanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]heptanoic acid
PubChem CID21031299
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]heptanoic acid
SMILESCCC[C@@H](C)CC(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H26O4/c1-6-7-10(2)8-11(13(16)17)9-12(15)18-14(3,4)5/h10-11H,6-9H2,1-5H3,(H,16,17)/t10-,11?/m1/s1
InChIKeyYDFXGYXAYDURTF-NFJWQWPMSA-N
XLogP3.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031872
(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]hexanoic acid
CID 54311211
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
CID 174448330
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
2-(2,4,6-trimethylnonyl)butanedioic acid
CID 89474289
tert-butyl 3,5-dimethyldodecanoate
CID 118536069
tert-butyl (3S,5R)-3-amino-5-methylnonanoate
CID 86594296
tert-butyl 3-methyloctanoate
CID 118562795
tert-butyl (3R)-3-methylpentanoate
CID 158245009
(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 122408523

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]heptanoic acid?
The IUPAC name of (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]heptanoic acid (CID 21031299) is (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]heptanoic acid.
What is the SMILES notation for (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]heptanoic acid?
The canonical SMILES for (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]heptanoic acid is CCC[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]heptanoic acid?
The InChIKey is YDFXGYXAYDURTF-NFJWQWPMSA-N. The full InChI is InChI=1S/C14H26O4/c1-6-7-10(2)8-11(13(16)17)9-12(15)18-14(3,4)5/h10-11H,6-9H2,1-5H3,(H,16,17)/t10-,11?/m1/s1.
What are the key properties of (2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]heptanoic acid?
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]heptanoic acid has a molecular weight of 258.36 g/mol, XLogP of 3.25, 7 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]heptanoic acid is sourced from PubChem (CID 21031299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).