(3S)-3-methoxyhexanedioic acid

C7H12O5 — CID 12636073

IUPAC(3S)-3-methoxyhexanedioic acid
SMILESCO[C@@H](CCC(=O)O)CC(=O)O
InChIInChI=1S/C7H12O5/c1-12-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKeyTURPUAICQCJDTN-YFKPBYRVSA-N
MW176.17 g/mol
LogP0.34
Rot. Bonds6

About (3S)-3-methoxyhexanedioic acid

(3S)-3-methoxyhexanedioic acid (PubChem CID 12636073) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (3S)-3-methoxyhexanedioic acid.

Molecular Properties

Compound Name(3S)-3-methoxyhexanedioic acid
PubChem CID12636073
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(3S)-3-methoxyhexanedioic acid
SMILESCO[C@@H](CCC(=O)O)CC(=O)O
InChIInChI=1S/C7H12O5/c1-12-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKeyTURPUAICQCJDTN-YFKPBYRVSA-N
XLogP0.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxydodecanoic acid
CID 141170784
6-acetyloxy-4-methoxyhexanoic acid
CID 175550435
(4S)-5-(dimethylamino)-4-methoxypentanoic acid;ethane
CID 144850884
3-methoxynonanoic acid
CID 139673009
3-methoxypentanoic acid;pentanoic acid
CID 174739835
(3R)-3,5-dimethoxy-5-oxopentanoic acid
CID 14895219
(3-carboxy-2-methoxypropyl)-trimethylazanium
CID 10219645
(4S)-4-amino-4-methoxybutanoic acid
CID 146176394
4-methoxyhexan-2-one;3-methoxypentanoic acid
CID 157200389
4-(carboxymethyl)-3-phosphanylheptanedioic acid
CID 87413229
4-(4-aminopentanoylamino)-3-methoxybutanoic acid
CID 103157265
3-methoxy-4-(3-methylazetidin-1-yl)butanoic acid
CID 103160243

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methoxyhexanedioic acid?
The IUPAC name of (3S)-3-methoxyhexanedioic acid (CID 12636073) is (3S)-3-methoxyhexanedioic acid.
What is the SMILES notation for (3S)-3-methoxyhexanedioic acid?
The canonical SMILES for (3S)-3-methoxyhexanedioic acid is CO[C@@H](CCC(=O)O)CC(=O)O.
What is the InChIKey of (3S)-3-methoxyhexanedioic acid?
The InChIKey is TURPUAICQCJDTN-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12O5/c1-12-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1.
What are the key properties of (3S)-3-methoxyhexanedioic acid?
(3S)-3-methoxyhexanedioic acid has a molecular weight of 176.17 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methoxyhexanedioic acid is sourced from PubChem (CID 12636073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).