(2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioic acid

C23H40F2O6 — CID 118157532

IUPAC(2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioic acid
SMILESCCCCCCCC(F)(F)CCCCCC/C=C/[C@H](C(=O)O)[C@@](O)(CCOC)C(=O)O
InChIInChI=1S/C23H40F2O6/c1-3-4-5-9-12-15-22(24,25)16-13-10-7-6-8-11-14-19(20(26)27)23(30,21(28)29)17-18-31-2/h11,14,19,30H,3-10,12-13,15-18H2,1-2H3,(H,26,27)(H,28,29)/b14-11+/t19-,23+/m1/s1
InChIKeyDLUTWWPGERLRKH-WTOTYKHBSA-N
MW450.56 g/mol
LogP5.43
Rot. Bonds20

About (2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioic acid

(2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioic acid (PubChem CID 118157532) has the molecular formula C23H40F2O6 and a molecular weight of 450.56 g/mol. Its IUPAC name is (2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioic acid.

Molecular Properties

Compound Name(2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioic acid
PubChem CID118157532
Molecular FormulaC23H40F2O6
Molecular Weight450.56 g/mol
Exact Mass450.28
IUPAC Name(2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioic acid
SMILESCCCCCCCC(F)(F)CCCCCC/C=C/[C@H](C(=O)O)[C@@](O)(CCOC)C(=O)O
InChIInChI=1S/C23H40F2O6/c1-3-4-5-9-12-15-22(24,25)16-13-10-7-6-8-11-14-19(20(26)27)23(30,21(28)29)17-18-31-2/h11,14,19,30H,3-10,12-13,15-18H2,1-2H3,(H,26,27)(H,28,29)/b14-11+/t19-,23+/m1/s1
InChIKeyDLUTWWPGERLRKH-WTOTYKHBSA-N
XLogP5.43
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.43
H-Bond Donors ≤ 53
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 (2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioic acid?
The IUPAC name of (2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioic acid (CID 118157532) is (2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioic acid.
What is the SMILES notation for (2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioic acid?
The canonical SMILES for (2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioic acid is CCCCCCCC(F)(F)CCCCCC/C=C/[C@H](C(=O)O)[C@@](O)(CCOC)C(=O)O.
What is the InChIKey of (2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioic acid?
The InChIKey is DLUTWWPGERLRKH-WTOTYKHBSA-N. The full InChI is InChI=1S/C23H40F2O6/c1-3-4-5-9-12-15-22(24,25)16-13-10-7-6-8-11-14-19(20(26)27)23(30,21(28)29)17-18-31-2/h11,14,19,30H,3-10,12-13,15-18H2,1-2H3,(H,26,27)(H,28,29)/b14-11+/t19-,23+/m1/s1.
What are the key properties of (2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioic acid?
(2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioic acid has a molecular weight of 450.56 g/mol, XLogP of 5.43, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioic acid is sourced from PubChem (CID 118157532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).