(2S,6R)-2-hydroxy-6-methyl-4,7-dioxooctanoic acid

C9H14O5 — CID 158781434

IUPAC(2S,6R)-2-hydroxy-6-methyl-4,7-dioxooctanoic acid
SMILESCC(=O)[C@H](C)CC(=O)C[C@H](O)C(=O)O
InChIInChI=1S/C9H14O5/c1-5(6(2)10)3-7(11)4-8(12)9(13)14/h5,8,12H,3-4H2,1-2H3,(H,13,14)/t5-,8+/m1/s1
InChIKeyCZYJTSTVIJBDGV-XRGYYRRGSA-N
MW202.21 g/mol
LogP0.01
Rot. Bonds6

About (2S,6R)-2-hydroxy-6-methyl-4,7-dioxooctanoic acid

(2S,6R)-2-hydroxy-6-methyl-4,7-dioxooctanoic acid (PubChem CID 158781434) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (2S,6R)-2-hydroxy-6-methyl-4,7-dioxooctanoic acid.

Molecular Properties

Compound Name(2S,6R)-2-hydroxy-6-methyl-4,7-dioxooctanoic acid
PubChem CID158781434
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(2S,6R)-2-hydroxy-6-methyl-4,7-dioxooctanoic acid
SMILESCC(=O)[C@H](C)CC(=O)C[C@H](O)C(=O)O
InChIInChI=1S/C9H14O5/c1-5(6(2)10)3-7(11)4-8(12)9(13)14/h5,8,12H,3-4H2,1-2H3,(H,13,14)/t5-,8+/m1/s1
InChIKeyCZYJTSTVIJBDGV-XRGYYRRGSA-N
XLogP0.01
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dimethyl-4-oxoheptanedioic acid
CID 19810818
(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
acetic acid;copper;2-hydroxybutanedioic acid
CID 175107089
(2S,6R)-2-amino-6-methyl-4-oxoheptanedioic acid
CID 160809649
ethanethioic S-acid;2-hydroxybutanedioic acid
CID 174988031
(3S)-3,5-dimethylhex-5-en-2-one
CID 45085211
3-methyloctane-2,5-dione;pentan-2-one
CID 159291887
carbonic acid;2-hydroxybutanedioic acid
CID 160732172
cobalt;2-hydroxybutanedioic acid
CID 87544145
acetic acid;2,6-dimethylheptan-4-one
CID 135383464
2-hydroxybutanedioic acid;iron
CID 174146167
3,11-dimethyltridecane-2,5,12-trione
CID 162032629

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-hydroxy-6-methyl-4,7-dioxooctanoic acid?
The IUPAC name of (2S,6R)-2-hydroxy-6-methyl-4,7-dioxooctanoic acid (CID 158781434) is (2S,6R)-2-hydroxy-6-methyl-4,7-dioxooctanoic acid.
What is the SMILES notation for (2S,6R)-2-hydroxy-6-methyl-4,7-dioxooctanoic acid?
The canonical SMILES for (2S,6R)-2-hydroxy-6-methyl-4,7-dioxooctanoic acid is CC(=O)[C@H](C)CC(=O)C[C@H](O)C(=O)O.
What is the InChIKey of (2S,6R)-2-hydroxy-6-methyl-4,7-dioxooctanoic acid?
The InChIKey is CZYJTSTVIJBDGV-XRGYYRRGSA-N. The full InChI is InChI=1S/C9H14O5/c1-5(6(2)10)3-7(11)4-8(12)9(13)14/h5,8,12H,3-4H2,1-2H3,(H,13,14)/t5-,8+/m1/s1.
What are the key properties of (2S,6R)-2-hydroxy-6-methyl-4,7-dioxooctanoic acid?
(2S,6R)-2-hydroxy-6-methyl-4,7-dioxooctanoic acid has a molecular weight of 202.21 g/mol, XLogP of 0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-hydroxy-6-methyl-4,7-dioxooctanoic acid is sourced from PubChem (CID 158781434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).