(E,2R)-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid

C22H40O5 — CID 118182212

IUPAC(E,2R)-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
SMILESCCCCCCCC(=O)CCCCCC/C=C/C[C@@](O)(CCOC)C(=O)O
InChIInChI=1S/C22H40O5/c1-3-4-5-9-12-15-20(23)16-13-10-7-6-8-11-14-17-22(26,21(24)25)18-19-27-2/h11,14,26H,3-10,12-13,15-19H2,1-2H3,(H,24,25)/b14-11+/t22-/m1/s1
InChIKeyLAKYSFDQTNKKKC-YDYPUGOESA-N
MW384.56 g/mol
LogP5.06
Rot. Bonds19

About (E,2R)-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid

(E,2R)-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid (PubChem CID 118182212) has the molecular formula C22H40O5 and a molecular weight of 384.56 g/mol. Its IUPAC name is (E,2R)-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid.

Molecular Properties

Compound Name(E,2R)-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
PubChem CID118182212
Molecular FormulaC22H40O5
Molecular Weight384.56 g/mol
Exact Mass384.29
IUPAC Name(E,2R)-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
SMILESCCCCCCCC(=O)CCCCCC/C=C/C[C@@](O)(CCOC)C(=O)O
InChIInChI=1S/C22H40O5/c1-3-4-5-9-12-15-20(23)16-13-10-7-6-8-11-14-17-22(26,21(24)25)18-19-27-2/h11,14,26H,3-10,12-13,15-19H2,1-2H3,(H,24,25)/b14-11+/t22-/m1/s1
InChIKeyLAKYSFDQTNKKKC-YDYPUGOESA-N
XLogP5.06
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-propylnonadec-4-enoic acid
CID 150727907
(E)-triacont-15-ene-8,23-dione
CID 11849500
(E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enal
CID 144573528
(E)-nonadec-12-en-9-one
CID 15584258
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(E)-2-methyl-12-oxo-2-propylnonadec-4-enal
CID 144573497
1-methoxytridecan-3-one
CID 62620260
(12Z,15Z)-henicosa-12,15-dien-4-one
CID 10946721
(Z)-1-chloropentacos-16-en-3-one
CID 162712776
tritriaconta-12,14-dien-5-one
CID 162922965

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?
The IUPAC name of (E,2R)-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid (CID 118182212) is (E,2R)-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid.
What is the SMILES notation for (E,2R)-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?
The canonical SMILES for (E,2R)-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid is CCCCCCCC(=O)CCCCCC/C=C/C[C@@](O)(CCOC)C(=O)O.
What is the InChIKey of (E,2R)-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?
The InChIKey is LAKYSFDQTNKKKC-YDYPUGOESA-N. The full InChI is InChI=1S/C22H40O5/c1-3-4-5-9-12-15-20(23)16-13-10-7-6-8-11-14-17-22(26,21(24)25)18-19-27-2/h11,14,26H,3-10,12-13,15-19H2,1-2H3,(H,24,25)/b14-11+/t22-/m1/s1.
What are the key properties of (E,2R)-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?
(E,2R)-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid has a molecular weight of 384.56 g/mol, XLogP of 5.06, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid is sourced from PubChem (CID 118182212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).