(2S,3R,4S,5R)-4-ethyl-3,5-dihydroxy-2-methylheptanoic acid

C10H20O4 — CID 54168213

IUPAC(2S,3R,4S,5R)-4-ethyl-3,5-dihydroxy-2-methylheptanoic acid
SMILESCC[C@H]([C@@H](O)[C@H](C)C(=O)O)[C@H](O)CC
InChIInChI=1S/C10H20O4/c1-4-7(8(11)5-2)9(12)6(3)10(13)14/h6-9,11-12H,4-5H2,1-3H3,(H,13,14)/t6-,7-,8+,9-/m0/s1
InChIKeyOTDLOPJLCANORN-MAUMQABQSA-N
MW204.27 g/mol
LogP0.87
Rot. Bonds6

About (2S,3R,4S,5R)-4-ethyl-3,5-dihydroxy-2-methylheptanoic acid

(2S,3R,4S,5R)-4-ethyl-3,5-dihydroxy-2-methylheptanoic acid (PubChem CID 54168213) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is (2S,3R,4S,5R)-4-ethyl-3,5-dihydroxy-2-methylheptanoic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R)-4-ethyl-3,5-dihydroxy-2-methylheptanoic acid
PubChem CID54168213
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Name(2S,3R,4S,5R)-4-ethyl-3,5-dihydroxy-2-methylheptanoic acid
SMILESCC[C@H]([C@@H](O)[C@H](C)C(=O)O)[C@H](O)CC
InChIInChI=1S/C10H20O4/c1-4-7(8(11)5-2)9(12)6(3)10(13)14/h6-9,11-12H,4-5H2,1-3H3,(H,13,14)/t6-,7-,8+,9-/m0/s1
InChIKeyOTDLOPJLCANORN-MAUMQABQSA-N
XLogP0.87
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-3,5-dihydroxy-2-methylhexanoic acid
CID 23094284
3-hydroxy-2,4,6-trimethyloctanoic acid
CID 14753157
3,4-diethylheptane-2,5-diol
CID 86084347
3-hydroxy-2-propan-2-ylpentanoic acid
CID 62398643
3,4-dihydroxy-6-(2-hydroxypropyl)-2-methylheptanedioic acid
CID 90364715
5-hydroxy-2,4-dimethylheptanoic acid
CID 59763149
(4R,5S)-5-hydroxy-4-methylheptan-3-one
CID 10986363
(2R,3R,4S)-3-hydroxy-2,4-dimethyldecanoic acid
CID 135016059
2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic acid
CID 87479326
(2S)-2-amino-3-hydroxypentanoic acid;hydrochloride
CID 87786903
(2S,3R)-2-ethyl-3-hydroxy-4-methylpentanoic acid
CID 94427029
(2S,3S)-3-hydroxy-2-methyloctadecanoic acid
CID 101438178

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-4-ethyl-3,5-dihydroxy-2-methylheptanoic acid?
The IUPAC name of (2S,3R,4S,5R)-4-ethyl-3,5-dihydroxy-2-methylheptanoic acid (CID 54168213) is (2S,3R,4S,5R)-4-ethyl-3,5-dihydroxy-2-methylheptanoic acid.
What is the SMILES notation for (2S,3R,4S,5R)-4-ethyl-3,5-dihydroxy-2-methylheptanoic acid?
The canonical SMILES for (2S,3R,4S,5R)-4-ethyl-3,5-dihydroxy-2-methylheptanoic acid is CC[C@H]([C@@H](O)[C@H](C)C(=O)O)[C@H](O)CC.
What is the InChIKey of (2S,3R,4S,5R)-4-ethyl-3,5-dihydroxy-2-methylheptanoic acid?
The InChIKey is OTDLOPJLCANORN-MAUMQABQSA-N. The full InChI is InChI=1S/C10H20O4/c1-4-7(8(11)5-2)9(12)6(3)10(13)14/h6-9,11-12H,4-5H2,1-3H3,(H,13,14)/t6-,7-,8+,9-/m0/s1.
What are the key properties of (2S,3R,4S,5R)-4-ethyl-3,5-dihydroxy-2-methylheptanoic acid?
(2S,3R,4S,5R)-4-ethyl-3,5-dihydroxy-2-methylheptanoic acid has a molecular weight of 204.27 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-4-ethyl-3,5-dihydroxy-2-methylheptanoic acid is sourced from PubChem (CID 54168213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).