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

C23H38F2O6-2 — CID 154486581

IUPAC(2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioate
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)/p-2/b14-11+/t19-,23+/m1/s1
InChIKeyDLUTWWPGERLRKH-WTOTYKHBSA-L
MW448.55 g/mol
LogP2.76
Rot. Bonds20

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

(2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioate (PubChem CID 154486581) has the molecular formula C23H38F2O6-2 and a molecular weight of 448.55 g/mol. Its IUPAC name is (2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioate.

Molecular Properties

Compound Name(2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioate
PubChem CID154486581
Molecular FormulaC23H38F2O6-2
Molecular Weight448.55 g/mol
Exact Mass448.26
IUPAC Name(2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioate
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)/p-2/b14-11+/t19-,23+/m1/s1
InChIKeyDLUTWWPGERLRKH-WTOTYKHBSA-L
XLogP2.76
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)butanedioate?
The IUPAC name of (2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioate (CID 154486581) is (2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioate.
What is the SMILES notation for (2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioate?
The canonical SMILES for (2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioate 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)butanedioate?
The InChIKey is DLUTWWPGERLRKH-WTOTYKHBSA-L. 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)/p-2/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)butanedioate?
(2S,3S)-3-[(E)-9,9-difluorohexadec-1-enyl]-2-hydroxy-2-(2-methoxyethyl)butanedioate has a molecular weight of 448.55 g/mol, XLogP of 2.76, 20 rotatable bonds, 1 hydrogen bond donors, and 6 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)butanedioate is sourced from PubChem (CID 154486581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).