(2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoic acid

C16H30O4 — CID 10935048

IUPAC(2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoic acid
SMILESCCCCCCC[C@@H](OC1CCCCO1)[C@H](C)C(=O)O
InChIInChI=1S/C16H30O4/c1-3-4-5-6-7-10-14(13(2)16(17)18)20-15-11-8-9-12-19-15/h13-15H,3-12H2,1-2H3,(H,17,18)/t13-,14+,15?/m0/s1
InChIKeyYXSFFCMFXYLWGV-SNTRVMSOSA-N
MW286.41 g/mol
LogP3.98
Rot. Bonds10

About (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoic acid

(2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoic acid (PubChem CID 10935048) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoic acid
PubChem CID10935048
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name(2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoic acid
SMILESCCCCCCC[C@@H](OC1CCCCO1)[C@H](C)C(=O)O
InChIInChI=1S/C16H30O4/c1-3-4-5-6-7-10-14(13(2)16(17)18)20-15-11-8-9-12-19-15/h13-15H,3-12H2,1-2H3,(H,17,18)/t13-,14+,15?/m0/s1
InChIKeyYXSFFCMFXYLWGV-SNTRVMSOSA-N
XLogP3.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoic acid?
The IUPAC name of (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoic acid (CID 10935048) is (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoic acid.
What is the SMILES notation for (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoic acid?
The canonical SMILES for (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoic acid is CCCCCCC[C@@H](OC1CCCCO1)[C@H](C)C(=O)O.
What is the InChIKey of (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoic acid?
The InChIKey is YXSFFCMFXYLWGV-SNTRVMSOSA-N. The full InChI is InChI=1S/C16H30O4/c1-3-4-5-6-7-10-14(13(2)16(17)18)20-15-11-8-9-12-19-15/h13-15H,3-12H2,1-2H3,(H,17,18)/t13-,14+,15?/m0/s1.
What are the key properties of (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoic acid?
(2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoic acid has a molecular weight of 286.41 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoic acid is sourced from PubChem (CID 10935048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).