3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate

C19H25NO3 — CID 72641597

IUPAC3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate
SMILESCNC(=O)c1ccccc1C(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C19H25NO3/c1-14(2)8-7-9-15(3)12-13-23-19(22)17-11-6-5-10-16(17)18(21)20-4/h5-6,8,10-12H,7,9,13H2,1-4H3,(H,20,21)
InChIKeyBRFLGZGPTUUEIX-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.90
Rot. Bonds7

About 3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate

3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate (PubChem CID 72641597) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate
PubChem CID72641597
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate
SMILESCNC(=O)c1ccccc1C(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C19H25NO3/c1-14(2)8-7-9-15(3)12-13-23-19(22)17-11-6-5-10-16(17)18(21)20-4/h5-6,8,10-12H,7,9,13H2,1-4H3,(H,20,21)
InChIKeyBRFLGZGPTUUEIX-UHFFFAOYSA-N
XLogP3.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate
CID 67644130
3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate
CID 54105007
N-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide
CID 74403172
ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate
CID 154133238
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate
CID 18604951
3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
CID 140658272
2-O-(3-methylbut-2-enyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 6423572
[(2Z)-3,7-dimethylocta-2,6-dienyl] (E)-3-phenylprop-2-enoate
CID 22035471
(3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate
CID 71325361
O-(3,7-dimethylocta-2,6-dienyl) 2-(3,7-dimethylocta-2,6-dienoxy)benzenecarbothioate
CID 57048892
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate (CID 72641597) is 3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate is CNC(=O)c1ccccc1C(=O)OCC=C(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate?
The InChIKey is BRFLGZGPTUUEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-14(2)8-7-9-15(3)12-13-23-19(22)17-11-6-5-10-16(17)18(21)20-4/h5-6,8,10-12H,7,9,13H2,1-4H3,(H,20,21).
What are the key properties of 3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate?
3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate has a molecular weight of 315.41 g/mol, XLogP of 3.90, 7 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-(methylcarbamoyl)benzoate is sourced from PubChem (CID 72641597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).