(2R,3R,4R)-4-dodec-11-enyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid

C18H28O7 — CID 122372553

IUPAC(2R,3R,4R)-4-dodec-11-enyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid
SMILESC=CCCCCCCCCCC[C@H]1C(=O)O[C@@H](C(=O)O)[C@@]1(O)C(=O)O
InChIInChI=1S/C18H28O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(21)25-14(15(19)20)18(13,24)17(22)23/h2,13-14,24H,1,3-12H2,(H,19,20)(H,22,23)/t13-,14-,18+/m0/s1
InChIKeyAKNBSHZEMARHAQ-SUNYJGFJSA-N
MW356.42 g/mol
LogP2.52
Rot. Bonds13

About (2R,3R,4R)-4-dodec-11-enyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid

(2R,3R,4R)-4-dodec-11-enyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid (PubChem CID 122372553) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is (2R,3R,4R)-4-dodec-11-enyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R)-4-dodec-11-enyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid
PubChem CID122372553
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name(2R,3R,4R)-4-dodec-11-enyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid
SMILESC=CCCCCCCCCCC[C@H]1C(=O)O[C@@H](C(=O)O)[C@@]1(O)C(=O)O
InChIInChI=1S/C18H28O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(21)25-14(15(19)20)18(13,24)17(22)23/h2,13-14,24H,1,3-12H2,(H,19,20)(H,22,23)/t13-,14-,18+/m0/s1
InChIKeyAKNBSHZEMARHAQ-SUNYJGFJSA-N
XLogP2.52
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-dodec-11-enyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid?
The IUPAC name of (2R,3R,4R)-4-dodec-11-enyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid (CID 122372553) is (2R,3R,4R)-4-dodec-11-enyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid.
What is the SMILES notation for (2R,3R,4R)-4-dodec-11-enyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid?
The canonical SMILES for (2R,3R,4R)-4-dodec-11-enyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid is C=CCCCCCCCCCC[C@H]1C(=O)O[C@@H](C(=O)O)[C@@]1(O)C(=O)O.
What is the InChIKey of (2R,3R,4R)-4-dodec-11-enyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid?
The InChIKey is AKNBSHZEMARHAQ-SUNYJGFJSA-N. The full InChI is InChI=1S/C18H28O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(21)25-14(15(19)20)18(13,24)17(22)23/h2,13-14,24H,1,3-12H2,(H,19,20)(H,22,23)/t13-,14-,18+/m0/s1.
What are the key properties of (2R,3R,4R)-4-dodec-11-enyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid?
(2R,3R,4R)-4-dodec-11-enyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 2.52, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-dodec-11-enyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid is sourced from PubChem (CID 122372553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).