2-[[(2R)-2-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]methyl]prop-2-enoic acid

C27H46O6 — CID 162964615

IUPAC2-[[(2R)-2-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]methyl]prop-2-enoic acid
SMILESC=C(COC[C@@H](O)COC(=O)CCCCCCCCC/C=C/C/C=C/CCCCC)C(=O)O
InChIInChI=1S/C27H46O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)33-23-25(28)22-32-21-24(2)27(30)31/h7-8,10-11,25,28H,2-6,9,12-23H2,1H3,(H,30,31)/b8-7+,11-10+/t25-/m1/s1
InChIKeyQPYZRDNMEPOLSA-NPEQVYCOSA-N
MW466.66 g/mol
LogP6.14
Rot. Bonds23

About 2-[[(2R)-2-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]methyl]prop-2-enoic acid

2-[[(2R)-2-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]methyl]prop-2-enoic acid (PubChem CID 162964615) has the molecular formula C27H46O6 and a molecular weight of 466.66 g/mol. Its IUPAC name is 2-[[(2R)-2-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(2R)-2-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]methyl]prop-2-enoic acid
PubChem CID162964615
Molecular FormulaC27H46O6
Molecular Weight466.66 g/mol
Exact Mass466.33
IUPAC Name2-[[(2R)-2-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]methyl]prop-2-enoic acid
SMILESC=C(COC[C@@H](O)COC(=O)CCCCCCCCC/C=C/C/C=C/CCCCC)C(=O)O
InChIInChI=1S/C27H46O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)33-23-25(28)22-32-21-24(2)27(30)31/h7-8,10-11,25,28H,2-6,9,12-23H2,1H3,(H,30,31)/b8-7+,11-10+/t25-/m1/s1
InChIKeyQPYZRDNMEPOLSA-NPEQVYCOSA-N
XLogP6.14
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(2R)-2-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]methyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(2R)-2-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]methyl]prop-2-enoic acid (CID 162964615) is 2-[[(2R)-2-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(2R)-2-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(2R)-2-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]methyl]prop-2-enoic acid is C=C(COC[C@@H](O)COC(=O)CCCCCCCCC/C=C/C/C=C/CCCCC)C(=O)O.
What is the InChIKey of 2-[[(2R)-2-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]methyl]prop-2-enoic acid?
The InChIKey is QPYZRDNMEPOLSA-NPEQVYCOSA-N. The full InChI is InChI=1S/C27H46O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)33-23-25(28)22-32-21-24(2)27(30)31/h7-8,10-11,25,28H,2-6,9,12-23H2,1H3,(H,30,31)/b8-7+,11-10+/t25-/m1/s1.
What are the key properties of 2-[[(2R)-2-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]methyl]prop-2-enoic acid?
2-[[(2R)-2-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]methyl]prop-2-enoic acid has a molecular weight of 466.66 g/mol, XLogP of 6.14, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]methyl]prop-2-enoic acid is sourced from PubChem (CID 162964615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).