(3R)-3-[(Z)-hexadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate

C23H43NO4 — CID 156908005

IUPAC(3R)-3-[(Z)-hexadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h10-11,21H,5-9,12-20H2,1-4H3/b11-10-/t21-/m1/s1
InChIKeyJFAGPSOZZSTLRF-KUFMOJEASA-N
MW397.60 g/mol
LogP4.00
Rot. Bonds18

About (3R)-3-[(Z)-hexadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate

(3R)-3-[(Z)-hexadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156908005) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is (3R)-3-[(Z)-hexadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3R)-3-[(Z)-hexadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156908005
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Name(3R)-3-[(Z)-hexadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h10-11,21H,5-9,12-20H2,1-4H3/b11-10-/t21-/m1/s1
InChIKeyJFAGPSOZZSTLRF-KUFMOJEASA-N
XLogP4.00
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.60
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(Z)-hexadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3R)-3-[(Z)-hexadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 156908005) is (3R)-3-[(Z)-hexadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3R)-3-[(Z)-hexadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3R)-3-[(Z)-hexadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate is CCCCCC/C=C\CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of (3R)-3-[(Z)-hexadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is JFAGPSOZZSTLRF-KUFMOJEASA-N. The full InChI is InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h10-11,21H,5-9,12-20H2,1-4H3/b11-10-/t21-/m1/s1.
What are the key properties of (3R)-3-[(Z)-hexadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
(3R)-3-[(Z)-hexadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 397.60 g/mol, XLogP of 4.00, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(Z)-hexadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156908005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).