3-[(Z)-6-hydroxynon-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate

C16H29NO5 — CID 156962734

IUPAC3-[(Z)-6-hydroxynon-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCC/C=C(\O)CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C16H29NO5/c1-5-8-13(18)9-6-7-10-16(21)22-14(11-15(19)20)12-17(2,3)4/h8,14H,5-7,9-12H2,1-4H3,(H-,18,19,20)/b13-8-
InChIKeyLPMOECRNKYTSRI-JYRVWZFOSA-N
MW315.41 g/mol
LogP1.16
Rot. Bonds11

About 3-[(Z)-6-hydroxynon-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(Z)-6-hydroxynon-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156962734) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is 3-[(Z)-6-hydroxynon-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(Z)-6-hydroxynon-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156962734
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Name3-[(Z)-6-hydroxynon-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCC/C=C(\O)CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C16H29NO5/c1-5-8-13(18)9-6-7-10-16(21)22-14(11-15(19)20)12-17(2,3)4/h8,14H,5-7,9-12H2,1-4H3,(H-,18,19,20)/b13-8-
InChIKeyLPMOECRNKYTSRI-JYRVWZFOSA-N
XLogP1.16
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658
3-[(Z)-11-carboxy-10-hydroxyundec-10-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961794
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 134160338
3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962547
3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961675
3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962552
3-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356
3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 71464594
3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156960975

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-6-hydroxynon-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(Z)-6-hydroxynon-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 156962734) is 3-[(Z)-6-hydroxynon-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(Z)-6-hydroxynon-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(Z)-6-hydroxynon-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate is CC/C=C(\O)CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-[(Z)-6-hydroxynon-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is LPMOECRNKYTSRI-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H29NO5/c1-5-8-13(18)9-6-7-10-16(21)22-14(11-15(19)20)12-17(2,3)4/h8,14H,5-7,9-12H2,1-4H3,(H-,18,19,20)/b13-8-.
What are the key properties of 3-[(Z)-6-hydroxynon-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(Z)-6-hydroxynon-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 315.41 g/mol, XLogP of 1.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-6-hydroxynon-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156962734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).