2-[(3S,4S,6R)-4,6-diethyl-6-pentyldioxan-3-yl]acetic acid

C15H28O4 — CID 127043578

IUPAC2-[(3S,4S,6R)-4,6-diethyl-6-pentyldioxan-3-yl]acetic acid
SMILESCCCCC[C@]1(CC)C[C@H](CC)[C@H](CC(=O)O)OO1
InChIInChI=1S/C15H28O4/c1-4-7-8-9-15(6-3)11-12(5-2)13(18-19-15)10-14(16)17/h12-13H,4-11H2,1-3H3,(H,16,17)/t12-,13-,15+/m0/s1
InChIKeyXUDOSISTALLBOA-KCQAQPDRSA-N
MW272.38 g/mol
LogP3.94
Rot. Bonds8

About 2-[(3S,4S,6R)-4,6-diethyl-6-pentyldioxan-3-yl]acetic acid

2-[(3S,4S,6R)-4,6-diethyl-6-pentyldioxan-3-yl]acetic acid (PubChem CID 127043578) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 2-[(3S,4S,6R)-4,6-diethyl-6-pentyldioxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S,6R)-4,6-diethyl-6-pentyldioxan-3-yl]acetic acid
PubChem CID127043578
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name2-[(3S,4S,6R)-4,6-diethyl-6-pentyldioxan-3-yl]acetic acid
SMILESCCCCC[C@]1(CC)C[C@H](CC)[C@H](CC(=O)O)OO1
InChIInChI=1S/C15H28O4/c1-4-7-8-9-15(6-3)11-12(5-2)13(18-19-15)10-14(16)17/h12-13H,4-11H2,1-3H3,(H,16,17)/t12-,13-,15+/m0/s1
InChIKeyXUDOSISTALLBOA-KCQAQPDRSA-N
XLogP3.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate
CID 10313564
(2s,3r)-2-Hexyl-3-Hydroxynonanoic Acid
CID 53308656
methyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoate
CID 11994132
methyl 2-[(3R,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate
CID 46188865
methyl 2-[(3R,4R,6R)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate
CID 46188866
(2R,4S)-5-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-2-ethyl-4-methylpentanoic acid
CID 46886695
methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(2S)-2-ethylhexyl]dioxan-3-yl]acetate
CID 118711421
methyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate
CID 118711423
plakoritide Q
CID 11508713
2-[(3S,4R)-6-butyl-4,6-diethyldioxan-3-yl]acetic acid
CID 10264495
3-Hydroxy-2-methyloctanoic acid
CID 12561826
plakoritide Q ME
CID 11552446

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S,6R)-4,6-diethyl-6-pentyldioxan-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S,6R)-4,6-diethyl-6-pentyldioxan-3-yl]acetic acid (CID 127043578) is 2-[(3S,4S,6R)-4,6-diethyl-6-pentyldioxan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S,6R)-4,6-diethyl-6-pentyldioxan-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S,6R)-4,6-diethyl-6-pentyldioxan-3-yl]acetic acid is CCCCC[C@]1(CC)C[C@H](CC)[C@H](CC(=O)O)OO1.
What is the InChIKey of 2-[(3S,4S,6R)-4,6-diethyl-6-pentyldioxan-3-yl]acetic acid?
The InChIKey is XUDOSISTALLBOA-KCQAQPDRSA-N. The full InChI is InChI=1S/C15H28O4/c1-4-7-8-9-15(6-3)11-12(5-2)13(18-19-15)10-14(16)17/h12-13H,4-11H2,1-3H3,(H,16,17)/t12-,13-,15+/m0/s1.
What are the key properties of 2-[(3S,4S,6R)-4,6-diethyl-6-pentyldioxan-3-yl]acetic acid?
2-[(3S,4S,6R)-4,6-diethyl-6-pentyldioxan-3-yl]acetic acid has a molecular weight of 272.38 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S,6R)-4,6-diethyl-6-pentyldioxan-3-yl]acetic acid is sourced from PubChem (CID 127043578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).