(4S)-4-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate

C21H39NO4 — CID 53481677

IUPAC(4S)-4-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCC/C=C/C(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(22(2,3)4)17-18-20(23)24/h15-16,19H,5-14,17-18H2,1-4H3/b16-15+/t19-/m0/s1
InChIKeyVDPVQRIJJXMKLV-VVLLFNJHSA-N
MW369.55 g/mol
LogP3.57
Rot. Bonds16

About (4S)-4-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate

(4S)-4-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 53481677) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is (4S)-4-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(4S)-4-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID53481677
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Name(4S)-4-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCC/C=C/C(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(22(2,3)4)17-18-20(23)24/h15-16,19H,5-14,17-18H2,1-4H3/b16-15+/t19-/m0/s1
InChIKeyVDPVQRIJJXMKLV-VVLLFNJHSA-N
XLogP3.57
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 53.57
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': 'Michael_acceptor_1', '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-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (4S)-4-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 53481677) is (4S)-4-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (4S)-4-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (4S)-4-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate is CCCCCCCCCCC/C=C/C(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C.
What is the InChIKey of (4S)-4-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is VDPVQRIJJXMKLV-VVLLFNJHSA-N. The full InChI is InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(22(2,3)4)17-18-20(23)24/h15-16,19H,5-14,17-18H2,1-4H3/b16-15+/t19-/m0/s1.
What are the key properties of (4S)-4-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
(4S)-4-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 369.55 g/mol, XLogP of 3.57, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 53481677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).