3,7-dimethylocta-2,6-dienyl 2-(dodecylamino)acetate;hydrobromide

C24H46BrNO2 — CID 173298872

IUPAC3,7-dimethylocta-2,6-dienyl 2-(dodecylamino)acetate;hydrobromide
SMILESBr.CCCCCCCCCCCCNCC(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C24H45NO2.BrH/c1-5-6-7-8-9-10-11-12-13-14-19-25-21-24(26)27-20-18-23(4)17-15-16-22(2)3;/h16,18,25H,5-15,17,19-21H2,1-4H3;1H
InChIKeyJWLVMDVLYQPKMH-UHFFFAOYSA-N
MW460.54 g/mol
LogP7.31
Rot. Bonds18

About 3,7-dimethylocta-2,6-dienyl 2-(dodecylamino)acetate;hydrobromide

3,7-dimethylocta-2,6-dienyl 2-(dodecylamino)acetate;hydrobromide (PubChem CID 173298872) has the molecular formula C24H46BrNO2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl 2-(dodecylamino)acetate;hydrobromide.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl 2-(dodecylamino)acetate;hydrobromide
PubChem CID173298872
Molecular FormulaC24H46BrNO2
Molecular Weight460.54 g/mol
Exact Mass459.27
IUPAC Name3,7-dimethylocta-2,6-dienyl 2-(dodecylamino)acetate;hydrobromide
SMILESBr.CCCCCCCCCCCCNCC(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C24H45NO2.BrH/c1-5-6-7-8-9-10-11-12-13-14-19-25-21-24(26)27-20-18-23(4)17-15-16-22(2)3;/h16,18,25H,5-15,17,19-21H2,1-4H3;1H
InChIKeyJWLVMDVLYQPKMH-UHFFFAOYSA-N
XLogP7.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 57.31
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'}

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Related Compounds

[(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate
CID 140995074
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
[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (Z)-octadec-9-enoate
CID 11421537
3,7,11-trimethyldodeca-2,6,10-trienyl N-pentylcarbamate
CID 123204068
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
CID 91695258
1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 118506626
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-dodecylamino]acetate
CID 10918868
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl 2-(dodecylamino)acetate;hydrobromide?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl 2-(dodecylamino)acetate;hydrobromide (CID 173298872) is 3,7-dimethylocta-2,6-dienyl 2-(dodecylamino)acetate;hydrobromide.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl 2-(dodecylamino)acetate;hydrobromide?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl 2-(dodecylamino)acetate;hydrobromide is Br.CCCCCCCCCCCCNCC(=O)OCC=C(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl 2-(dodecylamino)acetate;hydrobromide?
The InChIKey is JWLVMDVLYQPKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO2.BrH/c1-5-6-7-8-9-10-11-12-13-14-19-25-21-24(26)27-20-18-23(4)17-15-16-22(2)3;/h16,18,25H,5-15,17,19-21H2,1-4H3;1H.
What are the key properties of 3,7-dimethylocta-2,6-dienyl 2-(dodecylamino)acetate;hydrobromide?
3,7-dimethylocta-2,6-dienyl 2-(dodecylamino)acetate;hydrobromide has a molecular weight of 460.54 g/mol, XLogP of 7.31, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,6-dienyl 2-(dodecylamino)acetate;hydrobromide is sourced from PubChem (CID 173298872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).