(2E)-5-methoxycarbonyl-4,6,10-trimethyl-2-pentylundeca-2,5,9-trienoic acid

C21H34O4 — CID 87129482

IUPAC(2E)-5-methoxycarbonyl-4,6,10-trimethyl-2-pentylundeca-2,5,9-trienoic acid
SMILESCCCCC/C(=C\C(C)C(C(=O)OC)=C(C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C21H34O4/c1-7-8-9-13-18(20(22)23)14-17(5)19(21(24)25-6)16(4)12-10-11-15(2)3/h11,14,17H,7-10,12-13H2,1-6H3,(H,22,23)/b18-14+,19-16?
InChIKeyLWLPQQHTKKPGLK-VSGBNPLHSA-N
MW350.50 g/mol
LogP5.45
Rot. Bonds11

About (2E)-5-methoxycarbonyl-4,6,10-trimethyl-2-pentylundeca-2,5,9-trienoic acid

(2E)-5-methoxycarbonyl-4,6,10-trimethyl-2-pentylundeca-2,5,9-trienoic acid (PubChem CID 87129482) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (2E)-5-methoxycarbonyl-4,6,10-trimethyl-2-pentylundeca-2,5,9-trienoic acid.

Molecular Properties

Compound Name(2E)-5-methoxycarbonyl-4,6,10-trimethyl-2-pentylundeca-2,5,9-trienoic acid
PubChem CID87129482
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(2E)-5-methoxycarbonyl-4,6,10-trimethyl-2-pentylundeca-2,5,9-trienoic acid
SMILESCCCCC/C(=C\C(C)C(C(=O)OC)=C(C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C21H34O4/c1-7-8-9-13-18(20(22)23)14-17(5)19(21(24)25-6)16(4)12-10-11-15(2)3/h11,14,17H,7-10,12-13H2,1-6H3,(H,22,23)/b18-14+,19-16?
InChIKeyLWLPQQHTKKPGLK-VSGBNPLHSA-N
XLogP5.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-propylideneheptanoic acid;(2E)-2,3,7-trimethylocta-2,6-dienoic acid
CID 87129481
2-butyl-3,7-dimethylocta-2,6-dienoic acid
CID 90775093
dimethyl 2-decyl-3-propan-2-ylbut-2-enedioate
CID 123455799
methyl (2E)-2-methoxy-3,7-dimethylocta-2,6-dienoate
CID 15935652
acetic acid;(2Z)-2-ethylideneheptanoic acid
CID 87790702
acetic acid;2-ethylideneheptanoic acid
CID 161103841
methyl 2-pentylidenehexadecanoate
CID 174821215
methyl 2-ethyl-3-methylnonadec-2-enoate
CID 175468450
methyl 2,3-dimethyltetradec-2-enoate
CID 175495328
2-butyl-4-methyl-5-methylidenehex-2-enedioic acid
CID 87072753
(2Z)-2-ethylideneicosanoic acid
CID 130276561
azane;methyl 2,3-dimethylhenicos-2-enoate
CID 174823246

Frequently Asked Questions

What is the IUPAC name of (2E)-5-methoxycarbonyl-4,6,10-trimethyl-2-pentylundeca-2,5,9-trienoic acid?
The IUPAC name of (2E)-5-methoxycarbonyl-4,6,10-trimethyl-2-pentylundeca-2,5,9-trienoic acid (CID 87129482) is (2E)-5-methoxycarbonyl-4,6,10-trimethyl-2-pentylundeca-2,5,9-trienoic acid.
What is the SMILES notation for (2E)-5-methoxycarbonyl-4,6,10-trimethyl-2-pentylundeca-2,5,9-trienoic acid?
The canonical SMILES for (2E)-5-methoxycarbonyl-4,6,10-trimethyl-2-pentylundeca-2,5,9-trienoic acid is CCCCC/C(=C\C(C)C(C(=O)OC)=C(C)CCC=C(C)C)C(=O)O.
What is the InChIKey of (2E)-5-methoxycarbonyl-4,6,10-trimethyl-2-pentylundeca-2,5,9-trienoic acid?
The InChIKey is LWLPQQHTKKPGLK-VSGBNPLHSA-N. The full InChI is InChI=1S/C21H34O4/c1-7-8-9-13-18(20(22)23)14-17(5)19(21(24)25-6)16(4)12-10-11-15(2)3/h11,14,17H,7-10,12-13H2,1-6H3,(H,22,23)/b18-14+,19-16?.
What are the key properties of (2E)-5-methoxycarbonyl-4,6,10-trimethyl-2-pentylundeca-2,5,9-trienoic acid?
(2E)-5-methoxycarbonyl-4,6,10-trimethyl-2-pentylundeca-2,5,9-trienoic acid has a molecular weight of 350.50 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-methoxycarbonyl-4,6,10-trimethyl-2-pentylundeca-2,5,9-trienoic acid is sourced from PubChem (CID 87129482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).