(4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate

C23H41NO4 — CID 53481687

IUPAC(4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(24(2,3)4)19-20-22(25)26/h7-8,10-11,21H,5-6,9,12-20H2,1-4H3/b8-7-,11-10-/t21-/m0/s1
InChIKeyAHZCIODFJPNPKS-XBDLETADSA-N
MW395.58 g/mol
LogP4.13
Rot. Bonds17

About (4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate

(4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 53481687) has the molecular formula C23H41NO4 and a molecular weight of 395.58 g/mol. Its IUPAC name is (4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID53481687
Molecular FormulaC23H41NO4
Molecular Weight395.58 g/mol
Exact Mass395.30
IUPAC Name(4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(24(2,3)4)19-20-22(25)26/h7-8,10-11,21H,5-6,9,12-20H2,1-4H3/b8-7-,11-10-/t21-/m0/s1
InChIKeyAHZCIODFJPNPKS-XBDLETADSA-N
XLogP4.13
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.58
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 53481687) is (4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate is CCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C.
What is the InChIKey of (4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is AHZCIODFJPNPKS-XBDLETADSA-N. The full InChI is InChI=1S/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(24(2,3)4)19-20-22(25)26/h7-8,10-11,21H,5-6,9,12-20H2,1-4H3/b8-7-,11-10-/t21-/m0/s1.
What are the key properties of (4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
(4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 395.58 g/mol, XLogP of 4.13, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 53481687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).