ethyl 2-(2,7-dimethylocta-2,7-dienyl)-4,9-dimethyl-2-nitrodeca-4,9-dienoate

C24H39NO4 — CID 163851829

IUPACethyl 2-(2,7-dimethylocta-2,7-dienyl)-4,9-dimethyl-2-nitrodeca-4,9-dienoate
SMILESC=C(C)CCCC=C(C)CC(CC(C)=CCCCC(=C)C)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C24H39NO4/c1-8-29-23(26)24(25(27)28,17-21(6)15-11-9-13-19(2)3)18-22(7)16-12-10-14-20(4)5/h15-16H,2,4,8-14,17-18H2,1,3,5-7H3
InChIKeyOVADLESRWMDLPO-UHFFFAOYSA-N
MW405.58 g/mol
LogP6.73
Rot. Bonds15

About ethyl 2-(2,7-dimethylocta-2,7-dienyl)-4,9-dimethyl-2-nitrodeca-4,9-dienoate

ethyl 2-(2,7-dimethylocta-2,7-dienyl)-4,9-dimethyl-2-nitrodeca-4,9-dienoate (PubChem CID 163851829) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is ethyl 2-(2,7-dimethylocta-2,7-dienyl)-4,9-dimethyl-2-nitrodeca-4,9-dienoate.

Molecular Properties

Compound Nameethyl 2-(2,7-dimethylocta-2,7-dienyl)-4,9-dimethyl-2-nitrodeca-4,9-dienoate
PubChem CID163851829
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Nameethyl 2-(2,7-dimethylocta-2,7-dienyl)-4,9-dimethyl-2-nitrodeca-4,9-dienoate
SMILESC=C(C)CCCC=C(C)CC(CC(C)=CCCCC(=C)C)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C24H39NO4/c1-8-29-23(26)24(25(27)28,17-21(6)15-11-9-13-19(2)3)18-22(7)16-12-10-14-20(4)5/h15-16H,2,4,8-14,17-18H2,1,3,5-7H3
InChIKeyOVADLESRWMDLPO-UHFFFAOYSA-N
XLogP6.73
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-(2,7-dimethylocta-2,7-dienyl)-4,9-dimethyl-2-nitrodeca-4,9-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Butyl 2,4-dimethyl-2-nitro-4-pentenoate
CID 14066597
Ethyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate
CID 12031549
Ethyl 2-nitro-2-octa-2,7-dienyldeca-4,9-dienoate
CID 154211399
Ethyl 4,9-dimethyl-2-nitrodeca-4,9-dienoate
CID 164123991
Ethyl 4-methyl-2-(2-methylprop-2-enyl)-2-nitropent-4-enoate
CID 11368475
Prop-2-enyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate
CID 102173572

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,7-dimethylocta-2,7-dienyl)-4,9-dimethyl-2-nitrodeca-4,9-dienoate?
The IUPAC name of ethyl 2-(2,7-dimethylocta-2,7-dienyl)-4,9-dimethyl-2-nitrodeca-4,9-dienoate (CID 163851829) is ethyl 2-(2,7-dimethylocta-2,7-dienyl)-4,9-dimethyl-2-nitrodeca-4,9-dienoate.
What is the SMILES notation for ethyl 2-(2,7-dimethylocta-2,7-dienyl)-4,9-dimethyl-2-nitrodeca-4,9-dienoate?
The canonical SMILES for ethyl 2-(2,7-dimethylocta-2,7-dienyl)-4,9-dimethyl-2-nitrodeca-4,9-dienoate is C=C(C)CCCC=C(C)CC(CC(C)=CCCCC(=C)C)(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl 2-(2,7-dimethylocta-2,7-dienyl)-4,9-dimethyl-2-nitrodeca-4,9-dienoate?
The InChIKey is OVADLESRWMDLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO4/c1-8-29-23(26)24(25(27)28,17-21(6)15-11-9-13-19(2)3)18-22(7)16-12-10-14-20(4)5/h15-16H,2,4,8-14,17-18H2,1,3,5-7H3.
What are the key properties of ethyl 2-(2,7-dimethylocta-2,7-dienyl)-4,9-dimethyl-2-nitrodeca-4,9-dienoate?
ethyl 2-(2,7-dimethylocta-2,7-dienyl)-4,9-dimethyl-2-nitrodeca-4,9-dienoate has a molecular weight of 405.58 g/mol, XLogP of 6.73, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,7-dimethylocta-2,7-dienyl)-4,9-dimethyl-2-nitrodeca-4,9-dienoate is sourced from PubChem (CID 163851829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).