(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid

C25H48O4 — CID 101131263

IUPAC(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
SMILESCCCCCCCCCC[C@H](C(=O)O)[C@@H](CCCCCCC)OC1CCCCO1
InChIInChI=1S/C25H48O4/c1-3-5-7-9-10-11-13-14-18-22(25(26)27)23(19-15-12-8-6-4-2)29-24-20-16-17-21-28-24/h22-24H,3-21H2,1-2H3,(H,26,27)/t22-,23+,24?/m0/s1
InChIKeyGXXKIVPIIXCZBR-XAGPSQNTSA-N
MW412.66 g/mol
LogP7.49
Rot. Bonds19

About (2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid

(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid (PubChem CID 101131263) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
PubChem CID101131263
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
SMILESCCCCCCCCCC[C@H](C(=O)O)[C@@H](CCCCCCC)OC1CCCCO1
InChIInChI=1S/C25H48O4/c1-3-5-7-9-10-11-13-14-18-22(25(26)27)23(19-15-12-8-6-4-2)29-24-20-16-17-21-28-24/h22-24H,3-21H2,1-2H3,(H,26,27)/t22-,23+,24?/m0/s1
InChIKeyGXXKIVPIIXCZBR-XAGPSQNTSA-N
XLogP7.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.49
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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Related Compounds

2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid
CID 14852585
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid
CID 18639601
2-[(2R)-oxan-2-yl]oxyhexanoic acid
CID 101196631
2-[3-[(2R)-oxan-2-yl]oxyheptanoyl]dodecanoic acid
CID 54308956
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid
CID 19794768
benzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate
CID 10304806
(5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid
CID 67855716
2-[(3R)-octan-3-yl]oxyoxane
CID 145000966
oxan-2-yl octanoate
CID 23405562
2-[(E,4R)-dodec-2-en-4-yl]oxyoxane
CID 102392946
2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyheptylidene]dodecanoic acid
CID 67855741

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid?
The IUPAC name of (2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid (CID 101131263) is (2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid.
What is the SMILES notation for (2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid?
The canonical SMILES for (2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid is CCCCCCCCCC[C@H](C(=O)O)[C@@H](CCCCCCC)OC1CCCCO1.
What is the InChIKey of (2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid?
The InChIKey is GXXKIVPIIXCZBR-XAGPSQNTSA-N. The full InChI is InChI=1S/C25H48O4/c1-3-5-7-9-10-11-13-14-18-22(25(26)27)23(19-15-12-8-6-4-2)29-24-20-16-17-21-28-24/h22-24H,3-21H2,1-2H3,(H,26,27)/t22-,23+,24?/m0/s1.
What are the key properties of (2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid?
(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid has a molecular weight of 412.66 g/mol, XLogP of 7.49, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid is sourced from PubChem (CID 101131263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).