(2R)-2-methoxy-2-[(E)-10-oxoheptadec-2-enyl]butanedioic acid

C22H38O6 — CID 89192031

IUPAC(2R)-2-methoxy-2-[(E)-10-oxoheptadec-2-enyl]butanedioic acid
SMILESCCCCCCCC(=O)CCCCCC/C=C/C[C@](CC(=O)O)(OC)C(=O)O
InChIInChI=1S/C22H38O6/c1-3-4-5-9-12-15-19(23)16-13-10-7-6-8-11-14-17-22(28-2,21(26)27)18-20(24)25/h11,14H,3-10,12-13,15-18H2,1-2H3,(H,24,25)(H,26,27)/b14-11+/t22-/m1/s1
InChIKeyLEHAJCDDMSMSRF-YDYPUGOESA-N
MW398.54 g/mol
LogP5.15
Rot. Bonds19

About (2R)-2-methoxy-2-[(E)-10-oxoheptadec-2-enyl]butanedioic acid

(2R)-2-methoxy-2-[(E)-10-oxoheptadec-2-enyl]butanedioic acid (PubChem CID 89192031) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is (2R)-2-methoxy-2-[(E)-10-oxoheptadec-2-enyl]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-methoxy-2-[(E)-10-oxoheptadec-2-enyl]butanedioic acid
PubChem CID89192031
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Name(2R)-2-methoxy-2-[(E)-10-oxoheptadec-2-enyl]butanedioic acid
SMILESCCCCCCCC(=O)CCCCCC/C=C/C[C@](CC(=O)O)(OC)C(=O)O
InChIInChI=1S/C22H38O6/c1-3-4-5-9-12-15-19(23)16-13-10-7-6-8-11-14-17-22(28-2,21(26)27)18-20(24)25/h11,14H,3-10,12-13,15-18H2,1-2H3,(H,24,25)(H,26,27)/b14-11+/t22-/m1/s1
InChIKeyLEHAJCDDMSMSRF-YDYPUGOESA-N
XLogP5.15
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.15
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methoxy-2-[(E)-10-oxoheptadec-2-enyl]butanedioic acid?
The IUPAC name of (2R)-2-methoxy-2-[(E)-10-oxoheptadec-2-enyl]butanedioic acid (CID 89192031) is (2R)-2-methoxy-2-[(E)-10-oxoheptadec-2-enyl]butanedioic acid.
What is the SMILES notation for (2R)-2-methoxy-2-[(E)-10-oxoheptadec-2-enyl]butanedioic acid?
The canonical SMILES for (2R)-2-methoxy-2-[(E)-10-oxoheptadec-2-enyl]butanedioic acid is CCCCCCCC(=O)CCCCCC/C=C/C[C@](CC(=O)O)(OC)C(=O)O.
What is the InChIKey of (2R)-2-methoxy-2-[(E)-10-oxoheptadec-2-enyl]butanedioic acid?
The InChIKey is LEHAJCDDMSMSRF-YDYPUGOESA-N. The full InChI is InChI=1S/C22H38O6/c1-3-4-5-9-12-15-19(23)16-13-10-7-6-8-11-14-17-22(28-2,21(26)27)18-20(24)25/h11,14H,3-10,12-13,15-18H2,1-2H3,(H,24,25)(H,26,27)/b14-11+/t22-/m1/s1.
What are the key properties of (2R)-2-methoxy-2-[(E)-10-oxoheptadec-2-enyl]butanedioic acid?
(2R)-2-methoxy-2-[(E)-10-oxoheptadec-2-enyl]butanedioic acid has a molecular weight of 398.54 g/mol, XLogP of 5.15, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methoxy-2-[(E)-10-oxoheptadec-2-enyl]butanedioic acid is sourced from PubChem (CID 89192031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).