3-[(Z)-11-carboxy-10-hydroxyundec-10-enoyl]oxy-4-(trimethylazaniumyl)butanoate

C19H33NO7 — CID 156961794

IUPAC3-[(Z)-11-carboxy-10-hydroxyundec-10-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCC/C(O)=C/C(=O)O
InChIInChI=1S/C19H33NO7/c1-20(2,3)14-16(13-18(24)25)27-19(26)11-9-7-5-4-6-8-10-15(21)12-17(22)23/h12,16H,4-11,13-14H2,1-3H3,(H2-,21,22,23,24,25)/b15-12-
InChIKeyJAJCAVLRKVZLPM-QINSGFPZSA-N
MW387.47 g/mol
LogP1.39
Rot. Bonds15

About 3-[(Z)-11-carboxy-10-hydroxyundec-10-enoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(Z)-11-carboxy-10-hydroxyundec-10-enoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156961794) has the molecular formula C19H33NO7 and a molecular weight of 387.47 g/mol. Its IUPAC name is 3-[(Z)-11-carboxy-10-hydroxyundec-10-enoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(Z)-11-carboxy-10-hydroxyundec-10-enoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156961794
Molecular FormulaC19H33NO7
Molecular Weight387.47 g/mol
Exact Mass387.23
IUPAC Name3-[(Z)-11-carboxy-10-hydroxyundec-10-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCC/C(O)=C/C(=O)O
InChIInChI=1S/C19H33NO7/c1-20(2,3)14-16(13-18(24)25)27-19(26)11-9-7-5-4-6-8-10-15(21)12-17(22)23/h12,16H,4-11,13-14H2,1-3H3,(H2-,21,22,23,24,25)/b15-12-
InChIKeyJAJCAVLRKVZLPM-QINSGFPZSA-N
XLogP1.39
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
3-[(Z)-6-hydroxynon-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962734
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938
3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 134160338
3-(3-hydroxyoct-2-enoyloxy)-4-(trimethylazaniumyl)butanoate
CID 122538717
3-(11-carboxy-10-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 156961893
3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962552
3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961675
3-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356
3-[(Z)-16-hydroxyhexadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 130276205

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-11-carboxy-10-hydroxyundec-10-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(Z)-11-carboxy-10-hydroxyundec-10-enoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 156961794) is 3-[(Z)-11-carboxy-10-hydroxyundec-10-enoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(Z)-11-carboxy-10-hydroxyundec-10-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(Z)-11-carboxy-10-hydroxyundec-10-enoyl]oxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCC/C(O)=C/C(=O)O.
What is the InChIKey of 3-[(Z)-11-carboxy-10-hydroxyundec-10-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is JAJCAVLRKVZLPM-QINSGFPZSA-N. The full InChI is InChI=1S/C19H33NO7/c1-20(2,3)14-16(13-18(24)25)27-19(26)11-9-7-5-4-6-8-10-15(21)12-17(22)23/h12,16H,4-11,13-14H2,1-3H3,(H2-,21,22,23,24,25)/b15-12-.
What are the key properties of 3-[(Z)-11-carboxy-10-hydroxyundec-10-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(Z)-11-carboxy-10-hydroxyundec-10-enoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 387.47 g/mol, XLogP of 1.39, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-11-carboxy-10-hydroxyundec-10-enoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156961794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).