[(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate

C24H39NO4 — CID 140995074

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CNCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H39NO4/c1-19(2)9-7-11-21(5)13-15-28-23(26)17-25-18-24(27)29-16-14-22(6)12-8-10-20(3)4/h9-10,13-14,25H,7-8,11-12,15-18H2,1-6H3/b21-13+,22-14+
InChIKeyODRYXNCSPHUSAQ-JFMUQQRKSA-N
MW405.58 g/mol
LogP5.05
Rot. Bonds14

About [(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate

[(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate (PubChem CID 140995074) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate
PubChem CID140995074
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CNCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H39NO4/c1-19(2)9-7-11-21(5)13-15-28-23(26)17-25-18-24(27)29-16-14-22(6)12-8-10-20(3)4/h9-10,13-14,25H,7-8,11-12,15-18H2,1-6H3/b21-13+,22-14+
InChIKeyODRYXNCSPHUSAQ-JFMUQQRKSA-N
XLogP5.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
3,7-dimethylocta-2,6-dienyl 2-(dodecylamino)acetate;hydrobromide
CID 173298872
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
[(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbut-3-enoate
CID 10966517
3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
CID 91565199
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-aminoacetate
CID 46937945
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
[(2E)-3,7-dimethylocta-2,6-dienyl] but-3-enoate
CID 139889116
3,7,11-trimethyldodeca-2,6,10-trienyl 3-sulfanylpropanoate
CID 57047434
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate
CID 176892958

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate (CID 140995074) is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate is CC(C)=CCC/C(C)=C/COC(=O)CNCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate?
The InChIKey is ODRYXNCSPHUSAQ-JFMUQQRKSA-N. The full InChI is InChI=1S/C24H39NO4/c1-19(2)9-7-11-21(5)13-15-28-23(26)17-25-18-24(27)29-16-14-22(6)12-8-10-20(3)4/h9-10,13-14,25H,7-8,11-12,15-18H2,1-6H3/b21-13+,22-14+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate has a molecular weight of 405.58 g/mol, XLogP of 5.05, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 140995074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).