3-[(2S)-3-ethyl-2-hydroxyhexoxy]propanoic acid

C11H22O4 — CID 174164687

IUPAC3-[(2S)-3-ethyl-2-hydroxyhexoxy]propanoic acid
SMILESCCCC(CC)[C@H](O)COCCC(=O)O
InChIInChI=1S/C11H22O4/c1-3-5-9(4-2)10(12)8-15-7-6-11(13)14/h9-10,12H,3-8H2,1-2H3,(H,13,14)/t9?,10-/m1/s1
InChIKeyCOKIHKWOCYYXGB-QVDQXJPCSA-N
MW218.29 g/mol
LogP1.66
Rot. Bonds9

About 3-[(2S)-3-ethyl-2-hydroxyhexoxy]propanoic acid

3-[(2S)-3-ethyl-2-hydroxyhexoxy]propanoic acid (PubChem CID 174164687) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 3-[(2S)-3-ethyl-2-hydroxyhexoxy]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-3-ethyl-2-hydroxyhexoxy]propanoic acid
PubChem CID174164687
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name3-[(2S)-3-ethyl-2-hydroxyhexoxy]propanoic acid
SMILESCCCC(CC)[C@H](O)COCCC(=O)O
InChIInChI=1S/C11H22O4/c1-3-5-9(4-2)10(12)8-15-7-6-11(13)14/h9-10,12H,3-8H2,1-2H3,(H,13,14)/t9?,10-/m1/s1
InChIKeyCOKIHKWOCYYXGB-QVDQXJPCSA-N
XLogP1.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]propanoic acid
CID 163504647
3-ethyl-1-propoxyheptan-2-ol
CID 115818893
3-(2-methylpropoxy)propanoic acid
CID 15033462
3-(2-nitrobutoxy)propanoic acid
CID 88894347
3-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]propanoic acid
CID 87457805
3-(2,2-difluoroethoxy)-N-(3-ethyl-2-hydroxypentyl)propanamide
CID 103525105
3-(methoxymethyl)heptan-4-ol
CID 83051551
3-(2-butan-2-yloxyethoxy)propanoic acid
CID 59266758
2-(2-butoxyethoxy)ethanol;2-[2-(2-butoxyethoxy)-1-hydroxyethyl]hexanedioic acid
CID 88820726
5-(2-hydroxyheptadecoxy)pentanoic acid
CID 139709374
3-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]propanoic acid
CID 13225972
3-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 155128339

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-ethyl-2-hydroxyhexoxy]propanoic acid?
The IUPAC name of 3-[(2S)-3-ethyl-2-hydroxyhexoxy]propanoic acid (CID 174164687) is 3-[(2S)-3-ethyl-2-hydroxyhexoxy]propanoic acid.
What is the SMILES notation for 3-[(2S)-3-ethyl-2-hydroxyhexoxy]propanoic acid?
The canonical SMILES for 3-[(2S)-3-ethyl-2-hydroxyhexoxy]propanoic acid is CCCC(CC)[C@H](O)COCCC(=O)O.
What is the InChIKey of 3-[(2S)-3-ethyl-2-hydroxyhexoxy]propanoic acid?
The InChIKey is COKIHKWOCYYXGB-QVDQXJPCSA-N. The full InChI is InChI=1S/C11H22O4/c1-3-5-9(4-2)10(12)8-15-7-6-11(13)14/h9-10,12H,3-8H2,1-2H3,(H,13,14)/t9?,10-/m1/s1.
What are the key properties of 3-[(2S)-3-ethyl-2-hydroxyhexoxy]propanoic acid?
3-[(2S)-3-ethyl-2-hydroxyhexoxy]propanoic acid has a molecular weight of 218.29 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-ethyl-2-hydroxyhexoxy]propanoic acid is sourced from PubChem (CID 174164687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).