3-[(2E,5E,7E)-10-carboxydeca-2,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate

C18H27NO6 — CID 156961733

IUPAC3-[(2E,5E,7E)-10-carboxydeca-2,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)/C=C/C/C=C/C=C/CCC(=O)O
InChIInChI=1S/C18H27NO6/c1-19(2,3)14-15(13-17(22)23)25-18(24)12-10-8-6-4-5-7-9-11-16(20)21/h4-7,10,12,15H,8-9,11,13-14H2,1-3H3,(H-,20,21,22,23)/b6-4+,7-5+,12-10+
InChIKeyBFROTNJJYDEVST-QFUSUKIJSA-N
MW353.42 g/mol
LogP0.67
Rot. Bonds12

About 3-[(2E,5E,7E)-10-carboxydeca-2,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(2E,5E,7E)-10-carboxydeca-2,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156961733) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[(2E,5E,7E)-10-carboxydeca-2,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(2E,5E,7E)-10-carboxydeca-2,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156961733
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name3-[(2E,5E,7E)-10-carboxydeca-2,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)/C=C/C/C=C/C=C/CCC(=O)O
InChIInChI=1S/C18H27NO6/c1-19(2,3)14-15(13-17(22)23)25-18(24)12-10-8-6-4-5-7-9-11-16(20)21/h4-7,10,12,15H,8-9,11,13-14H2,1-3H3,(H-,20,21,22,23)/b6-4+,7-5+,12-10+
InChIKeyBFROTNJJYDEVST-QFUSUKIJSA-N
XLogP0.67
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(2E,5E,7E)-10-carboxydeca-2,5,7-trienoyl]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-[(4E,6E)-9-carboxynona-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961577
3-[(3E,5E,8E)-9-carboxynona-3,5,8-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961591
3-[(4E,6E)-15-carboxypentadeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962279
(3R)-3-[(2E,4E)-tetradeca-2,4-dienoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
CID 169446041
3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962380
3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate
CID 57357158
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-[(3E,5E,7E)-14-carboxytetradeca-3,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962221
3-[(4E,7E,10E,13E,16E,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962518

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,5E,7E)-10-carboxydeca-2,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(2E,5E,7E)-10-carboxydeca-2,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 156961733) is 3-[(2E,5E,7E)-10-carboxydeca-2,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(2E,5E,7E)-10-carboxydeca-2,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(2E,5E,7E)-10-carboxydeca-2,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])OC(=O)/C=C/C/C=C/C=C/CCC(=O)O.
What is the InChIKey of 3-[(2E,5E,7E)-10-carboxydeca-2,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is BFROTNJJYDEVST-QFUSUKIJSA-N. The full InChI is InChI=1S/C18H27NO6/c1-19(2,3)14-15(13-17(22)23)25-18(24)12-10-8-6-4-5-7-9-11-16(20)21/h4-7,10,12,15H,8-9,11,13-14H2,1-3H3,(H-,20,21,22,23)/b6-4+,7-5+,12-10+.
What are the key properties of 3-[(2E,5E,7E)-10-carboxydeca-2,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(2E,5E,7E)-10-carboxydeca-2,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 353.42 g/mol, XLogP of 0.67, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,5E,7E)-10-carboxydeca-2,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156961733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).