(2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate

C18H24N2O6 — CID 5284389

IUPAC(2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1c(C(C)CCCCCC)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+
InChIKeyNIOPZPCMRQGZCE-WEVVVXLNSA-N
MW364.40 g/mol
LogP5.06
Rot. Bonds10

About (2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate

(2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate (PubChem CID 5284389) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is (2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate.

Molecular Properties

Compound Name(2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate
PubChem CID5284389
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name(2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1c(C(C)CCCCCC)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+
InChIKeyNIOPZPCMRQGZCE-WEVVVXLNSA-N
XLogP5.06
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.40
LogP ≤ 55.06
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 (2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate?
The IUPAC name of (2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate (CID 5284389) is (2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate.
What is the SMILES notation for (2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate?
The canonical SMILES for (2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate is C/C=C/C(=O)Oc1c(C(C)CCCCCC)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate?
The InChIKey is NIOPZPCMRQGZCE-WEVVVXLNSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+.
What are the key properties of (2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate?
(2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate has a molecular weight of 364.40 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate is sourced from PubChem (CID 5284389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).