[2-(6-methylheptyl)-4,6-dinitrophenyl] (E)-but-2-enoate

C18H24N2O6 — CID 53249535

IUPAC[2-(6-methylheptyl)-4,6-dinitrophenyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1c(CCCCCC(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H24N2O6/c1-4-8-17(21)26-18-14(10-7-5-6-9-13(2)3)11-15(19(22)23)12-16(18)20(24)25/h4,8,11-13H,5-7,9-10H2,1-3H3/b8-4+
InChIKeyCJODAJKFLVIKHL-XBXARRHUSA-N
MW364.40 g/mol
LogP4.74
Rot. Bonds10

About [2-(6-methylheptyl)-4,6-dinitrophenyl] (E)-but-2-enoate

[2-(6-methylheptyl)-4,6-dinitrophenyl] (E)-but-2-enoate (PubChem CID 53249535) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is [2-(6-methylheptyl)-4,6-dinitrophenyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-(6-methylheptyl)-4,6-dinitrophenyl] (E)-but-2-enoate
PubChem CID53249535
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name[2-(6-methylheptyl)-4,6-dinitrophenyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1c(CCCCCC(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H24N2O6/c1-4-8-17(21)26-18-14(10-7-5-6-9-13(2)3)11-15(19(22)23)12-16(18)20(24)25/h4,8,11-13H,5-7,9-10H2,1-3H3/b8-4+
InChIKeyCJODAJKFLVIKHL-XBXARRHUSA-N
XLogP4.74
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(6-methylheptyl)-4,6-dinitrophenyl] (E)-but-2-enoate?
The IUPAC name of [2-(6-methylheptyl)-4,6-dinitrophenyl] (E)-but-2-enoate (CID 53249535) is [2-(6-methylheptyl)-4,6-dinitrophenyl] (E)-but-2-enoate.
What is the SMILES notation for [2-(6-methylheptyl)-4,6-dinitrophenyl] (E)-but-2-enoate?
The canonical SMILES for [2-(6-methylheptyl)-4,6-dinitrophenyl] (E)-but-2-enoate is C/C=C/C(=O)Oc1c(CCCCCC(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of [2-(6-methylheptyl)-4,6-dinitrophenyl] (E)-but-2-enoate?
The InChIKey is CJODAJKFLVIKHL-XBXARRHUSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-4-8-17(21)26-18-14(10-7-5-6-9-13(2)3)11-15(19(22)23)12-16(18)20(24)25/h4,8,11-13H,5-7,9-10H2,1-3H3/b8-4+.
What are the key properties of [2-(6-methylheptyl)-4,6-dinitrophenyl] (E)-but-2-enoate?
[2-(6-methylheptyl)-4,6-dinitrophenyl] (E)-but-2-enoate has a molecular weight of 364.40 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methylheptyl)-4,6-dinitrophenyl] (E)-but-2-enoate is sourced from PubChem (CID 53249535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).