2-acetyl-2-[7-(oxan-2-yloxy)dodec-2-yn-4-yl]nonanedioic acid

C28H46O7 — CID 154127827

IUPAC2-acetyl-2-[7-(oxan-2-yloxy)dodec-2-yn-4-yl]nonanedioic acid
SMILESCC#CC(CCC(CCCCC)OC1CCCCO1)C(CCCCCCC(=O)O)(C(C)=O)C(=O)O
InChIInChI=1S/C28H46O7/c1-4-6-9-15-24(35-26-17-11-13-21-34-26)19-18-23(14-5-2)28(22(3)29,27(32)33)20-12-8-7-10-16-25(30)31/h23-24,26H,4,6-13,15-21H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyOELTUBWQGYJDGL-UHFFFAOYSA-N
MW494.67 g/mol
LogP5.98
Rot. Bonds19

About 2-acetyl-2-[7-(oxan-2-yloxy)dodec-2-yn-4-yl]nonanedioic acid

2-acetyl-2-[7-(oxan-2-yloxy)dodec-2-yn-4-yl]nonanedioic acid (PubChem CID 154127827) has the molecular formula C28H46O7 and a molecular weight of 494.67 g/mol. Its IUPAC name is 2-acetyl-2-[7-(oxan-2-yloxy)dodec-2-yn-4-yl]nonanedioic acid.

Molecular Properties

Compound Name2-acetyl-2-[7-(oxan-2-yloxy)dodec-2-yn-4-yl]nonanedioic acid
PubChem CID154127827
Molecular FormulaC28H46O7
Molecular Weight494.67 g/mol
Exact Mass494.32
IUPAC Name2-acetyl-2-[7-(oxan-2-yloxy)dodec-2-yn-4-yl]nonanedioic acid
SMILESCC#CC(CCC(CCCCC)OC1CCCCO1)C(CCCCCCC(=O)O)(C(C)=O)C(=O)O
InChIInChI=1S/C28H46O7/c1-4-6-9-15-24(35-26-17-11-13-21-34-26)19-18-23(14-5-2)28(22(3)29,27(32)33)20-12-8-7-10-16-25(30)31/h23-24,26H,4,6-13,15-21H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyOELTUBWQGYJDGL-UHFFFAOYSA-N
XLogP5.98
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-(oxan-2-yloxy)dodec-2-yn-4-yl methanesulfonate
CID 172810498
2-[3-[(2R)-oxan-2-yl]oxyheptanoyl]dodecanoic acid
CID 54308956
3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid
CID 19794768
(4R)-4-(oxan-2-yloxy)nonanal
CID 54007361
2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyheptylidene]dodecanoic acid
CID 67855741
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-2-enoic acid
CID 67855834
9-cyclohexyloxyoctadecanoic acid
CID 22371636
2-[(3R)-octan-3-yl]oxyoxane
CID 145000966
(5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid
CID 67855716
12-(12-hydroxyoctadecanoyloxy)octadecanoic acid;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-(oxan-2-yloxy)octadecanoate;thiophosphorosomethane
CID 159259576
(7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol
CID 70401904
(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
CID 101131263

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-[7-(oxan-2-yloxy)dodec-2-yn-4-yl]nonanedioic acid?
The IUPAC name of 2-acetyl-2-[7-(oxan-2-yloxy)dodec-2-yn-4-yl]nonanedioic acid (CID 154127827) is 2-acetyl-2-[7-(oxan-2-yloxy)dodec-2-yn-4-yl]nonanedioic acid.
What is the SMILES notation for 2-acetyl-2-[7-(oxan-2-yloxy)dodec-2-yn-4-yl]nonanedioic acid?
The canonical SMILES for 2-acetyl-2-[7-(oxan-2-yloxy)dodec-2-yn-4-yl]nonanedioic acid is CC#CC(CCC(CCCCC)OC1CCCCO1)C(CCCCCCC(=O)O)(C(C)=O)C(=O)O.
What is the InChIKey of 2-acetyl-2-[7-(oxan-2-yloxy)dodec-2-yn-4-yl]nonanedioic acid?
The InChIKey is OELTUBWQGYJDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O7/c1-4-6-9-15-24(35-26-17-11-13-21-34-26)19-18-23(14-5-2)28(22(3)29,27(32)33)20-12-8-7-10-16-25(30)31/h23-24,26H,4,6-13,15-21H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 2-acetyl-2-[7-(oxan-2-yloxy)dodec-2-yn-4-yl]nonanedioic acid?
2-acetyl-2-[7-(oxan-2-yloxy)dodec-2-yn-4-yl]nonanedioic acid has a molecular weight of 494.67 g/mol, XLogP of 5.98, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-[7-(oxan-2-yloxy)dodec-2-yn-4-yl]nonanedioic acid is sourced from PubChem (CID 154127827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).