3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate

C27H37NO4 — CID 54105007

IUPAC3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H37NO4/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-20-32-27(29)25-17-6-7-18-26(25)28(30)31/h6-7,11,13,15,17-19H,8-10,12,14,16,20H2,1-5H3
InChIKeyNDDDOHKHUXRTKZ-UHFFFAOYSA-N
MW439.60 g/mol
LogP7.90
Rot. Bonds13

About 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate

3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate (PubChem CID 54105007) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate.

Molecular Properties

Compound Name3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate
PubChem CID54105007
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H37NO4/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-20-32-27(29)25-17-6-7-18-26(25)28(30)31/h6-7,11,13,15,17-19H,8-10,12,14,16,20H2,1-5H3
InChIKeyNDDDOHKHUXRTKZ-UHFFFAOYSA-N
XLogP7.90
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate
CID 72641597
N-(3,7-dimethylocta-2,6-dienylideneamino)-2-nitrobenzamide
CID 535330
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate
CID 67642806
ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate
CID 154133238
but-3-enyl 2-nitrobenzoate
CID 118039661
1-[(2E)-3,7-dimethyl-1-(2-nitrophenoxy)octa-2,6-dienoxy]-2-nitrobenzene
CID 88603846
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
(3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate
CID 71325361
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate
CID 52920575
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693

Frequently Asked Questions

What is the IUPAC name of 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate?
The IUPAC name of 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate (CID 54105007) is 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate.
What is the SMILES notation for 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate?
The canonical SMILES for 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate is CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate?
The InChIKey is NDDDOHKHUXRTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO4/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-20-32-27(29)25-17-6-7-18-26(25)28(30)31/h6-7,11,13,15,17-19H,8-10,12,14,16,20H2,1-5H3.
What are the key properties of 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate?
3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate has a molecular weight of 439.60 g/mol, XLogP of 7.90, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate is sourced from PubChem (CID 54105007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).