[(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate

C17H23NO2 — CID 18604951

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate
SMILESCC(C)=CCC/C(C)=C/COC(=O)c1ccc(N)cc1
InChIInChI=1S/C17H23NO2/c1-13(2)5-4-6-14(3)11-12-20-17(19)15-7-9-16(18)10-8-15/h5,7-11H,4,6,12,18H2,1-3H3/b14-11+
InChIKeyQDNMRFWGNBEONF-SDNWHVSQSA-N
MW273.38 g/mol
LogP4.12
Rot. Bonds6

About [(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate

[(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate (PubChem CID 18604951) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate
PubChem CID18604951
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate
SMILESCC(C)=CCC/C(C)=C/COC(=O)c1ccc(N)cc1
InChIInChI=1S/C17H23NO2/c1-13(2)5-4-6-14(3)11-12-20-17(19)15-7-9-16(18)10-8-15/h5,7-11H,4,6,12,18H2,1-3H3/b14-11+
InChIKeyQDNMRFWGNBEONF-SDNWHVSQSA-N
XLogP4.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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] 4-methylsulfonylbenzoate
CID 67642806
4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate
CID 91736860
3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate
CID 71372413
(3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate
CID 71325361
3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
CID 140658272
ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate
CID 54386111
methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 25066806
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate
CID 159377636
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate
CID 67644130
3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate
CID 72641597

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate (CID 18604951) is [(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate is CC(C)=CCC/C(C)=C/COC(=O)c1ccc(N)cc1.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate?
The InChIKey is QDNMRFWGNBEONF-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13(2)5-4-6-14(3)11-12-20-17(19)15-7-9-16(18)10-8-15/h5,7-11H,4,6,12,18H2,1-3H3/b14-11+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate has a molecular weight of 273.38 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate is sourced from PubChem (CID 18604951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).