3-[(E)-6-hydroxynon-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate

C16H29NO5 — CID 156962724

IUPAC3-[(E)-6-hydroxynon-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCC(O)CC/C=C/C(=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/h7,10,13-14,18H,5-6,8-9,11-12H2,1-4H3/b10-7+
InChIKeyMMYBNHMWRXYMKQ-JXMROGBWSA-N
MW315.41 g/mol
LogP0.24
Rot. Bonds11

About 3-[(E)-6-hydroxynon-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(E)-6-hydroxynon-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156962724) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is 3-[(E)-6-hydroxynon-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(E)-6-hydroxynon-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156962724
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Name3-[(E)-6-hydroxynon-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCC(O)CC/C=C/C(=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/h7,10,13-14,18H,5-6,8-9,11-12H2,1-4H3/b10-7+
InChIKeyMMYBNHMWRXYMKQ-JXMROGBWSA-N
XLogP0.24
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 ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[(E)-6-hydroxynon-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 118855868
4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate
CID 156961646
3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 131800913
3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 86290032
3-[(E)-3-hydroxydodec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961762
3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962380
(3R)-3-[(2E,4E)-tetradeca-2,4-dienoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
CID 169446041
3-(8-hydroxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961628
3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate
CID 57357158
3-[(2E,5E,7E)-10-carboxydeca-2,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961733
3-but-2-enoyloxy-4-(trimethylazaniumyl)butanoate;3-(3-hydroxybutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87185335
[3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium
CID 156962714

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-6-hydroxynon-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(E)-6-hydroxynon-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 156962724) is 3-[(E)-6-hydroxynon-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(E)-6-hydroxynon-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(E)-6-hydroxynon-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate is CCCC(O)CC/C=C/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-[(E)-6-hydroxynon-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is MMYBNHMWRXYMKQ-JXMROGBWSA-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/h7,10,13-14,18H,5-6,8-9,11-12H2,1-4H3/b10-7+.
What are the key properties of 3-[(E)-6-hydroxynon-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(E)-6-hydroxynon-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 315.41 g/mol, XLogP of 0.24, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-6-hydroxynon-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156962724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).