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

C36H63NO4 — CID 10918868

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-dodecylamino]acetate
SMILESCCCCCCCCCCCCN(CC(=O)OC/C=C(\C)CCC=C(C)C)CC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C36H63NO4/c1-8-9-10-11-12-13-14-15-16-17-26-37(29-35(38)40-27-24-33(6)22-18-20-31(2)3)30-36(39)41-28-25-34(7)23-19-21-32(4)5/h20-21,24-25H,8-19,22-23,26-30H2,1-7H3/b33-24+,34-25+
InChIKeyKJCZKIXGVKCEGI-WASGUHIUSA-N
MW573.90 g/mol
LogP9.68
Rot. Bonds25

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

[(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-dodecylamino]acetate (PubChem CID 10918868) has the molecular formula C36H63NO4 and a molecular weight of 573.90 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-dodecylamino]acetate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-dodecylamino]acetate
PubChem CID10918868
Molecular FormulaC36H63NO4
Molecular Weight573.90 g/mol
Exact Mass573.48
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-dodecylamino]acetate
SMILESCCCCCCCCCCCCN(CC(=O)OC/C=C(\C)CCC=C(C)C)CC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C36H63NO4/c1-8-9-10-11-12-13-14-15-16-17-26-37(29-35(38)40-27-24-33(6)22-18-20-31(2)3)30-36(39)41-28-25-34(7)23-19-21-32(4)5/h20-21,24-25H,8-19,22-23,26-30H2,1-7H3/b33-24+,34-25+
InChIKeyKJCZKIXGVKCEGI-WASGUHIUSA-N
XLogP9.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.90
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-dodecylamino]acetate with MolForge

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Launch Full Analysis

Related Compounds

3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
CID 91695258
[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (Z)-octadec-9-enoate
CID 11421537
1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 118506626
3,7-dimethylocta-2,6-dienyl 2-(dodecylamino)acetate;hydrobromide
CID 173298872
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate
CID 176892958
1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 161328347

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]-dodecylamino]acetate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-dodecylamino]acetate (CID 10918868) is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-dodecylamino]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]-dodecylamino]acetate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-dodecylamino]acetate is CCCCCCCCCCCCN(CC(=O)OC/C=C(\C)CCC=C(C)C)CC(=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]-dodecylamino]acetate?
The InChIKey is KJCZKIXGVKCEGI-WASGUHIUSA-N. The full InChI is InChI=1S/C36H63NO4/c1-8-9-10-11-12-13-14-15-16-17-26-37(29-35(38)40-27-24-33(6)22-18-20-31(2)3)30-36(39)41-28-25-34(7)23-19-21-32(4)5/h20-21,24-25H,8-19,22-23,26-30H2,1-7H3/b33-24+,34-25+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-dodecylamino]acetate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-dodecylamino]acetate has a molecular weight of 573.90 g/mol, XLogP of 9.68, 25 rotatable bonds, 0 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]-dodecylamino]acetate is sourced from PubChem (CID 10918868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).