(2,3-dinitrophenyl) (2E)-2-ethylidene-3-methylnonanoate

C18H24N2O6 — CID 88631584

IUPAC(2,3-dinitrophenyl) (2E)-2-ethylidene-3-methylnonanoate
SMILESC/C=C(/C(=O)Oc1cccc([N+](=O)[O-])c1[N+](=O)[O-])C(C)CCCCCC
InChIInChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)14(5-2)18(21)26-16-12-9-11-15(19(22)23)17(16)20(24)25/h5,9,11-13H,4,6-8,10H2,1-3H3/b14-5+
InChIKeyXDCUNJDDWXWGQL-LHHJGKSTSA-N
MW364.40 g/mol
LogP4.96
Rot. Bonds10

About (2,3-dinitrophenyl) (2E)-2-ethylidene-3-methylnonanoate

(2,3-dinitrophenyl) (2E)-2-ethylidene-3-methylnonanoate (PubChem CID 88631584) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is (2,3-dinitrophenyl) (2E)-2-ethylidene-3-methylnonanoate.

Molecular Properties

Compound Name(2,3-dinitrophenyl) (2E)-2-ethylidene-3-methylnonanoate
PubChem CID88631584
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name(2,3-dinitrophenyl) (2E)-2-ethylidene-3-methylnonanoate
SMILESC/C=C(/C(=O)Oc1cccc([N+](=O)[O-])c1[N+](=O)[O-])C(C)CCCCCC
InChIInChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)14(5-2)18(21)26-16-12-9-11-15(19(22)23)17(16)20(24)25/h5,9,11-13H,4,6-8,10H2,1-3H3/b14-5+
InChIKeyXDCUNJDDWXWGQL-LHHJGKSTSA-N
XLogP4.96
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 ≤ 54.96
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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Related Compounds

(2,3-dinitrophenyl) but-2-enoate
CID 54248471
10-(2,3-dinitrophenoxy)-10-oxodecanoic acid
CID 90871946
(2-nitrophenyl) hexadecanoate
CID 4072416
(2,4-dinitrophenyl) 2-methyldodecanoate
CID 154640763
1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene
CID 154083486
(2-nitro-3-pentadecylphenyl) pentadecanoate
CID 102468328
1-(2,3-dinitrophenyl)pentan-1-ol
CID 89488516
2-nitro-1,3-dioctoxybenzene
CID 537243
2-nitro-6-octadecoxybenzoic acid
CID 68844040
1-hydroperoxy-2,3-dinitrobenzene
CID 174901589
1-icosan-8-yl-2-nitrobenzene
CID 175494481
(4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate
CID 142689518

Frequently Asked Questions

What is the IUPAC name of (2,3-dinitrophenyl) (2E)-2-ethylidene-3-methylnonanoate?
The IUPAC name of (2,3-dinitrophenyl) (2E)-2-ethylidene-3-methylnonanoate (CID 88631584) is (2,3-dinitrophenyl) (2E)-2-ethylidene-3-methylnonanoate.
What is the SMILES notation for (2,3-dinitrophenyl) (2E)-2-ethylidene-3-methylnonanoate?
The canonical SMILES for (2,3-dinitrophenyl) (2E)-2-ethylidene-3-methylnonanoate is C/C=C(/C(=O)Oc1cccc([N+](=O)[O-])c1[N+](=O)[O-])C(C)CCCCCC.
What is the InChIKey of (2,3-dinitrophenyl) (2E)-2-ethylidene-3-methylnonanoate?
The InChIKey is XDCUNJDDWXWGQL-LHHJGKSTSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)14(5-2)18(21)26-16-12-9-11-15(19(22)23)17(16)20(24)25/h5,9,11-13H,4,6-8,10H2,1-3H3/b14-5+.
What are the key properties of (2,3-dinitrophenyl) (2E)-2-ethylidene-3-methylnonanoate?
(2,3-dinitrophenyl) (2E)-2-ethylidene-3-methylnonanoate has a molecular weight of 364.40 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dinitrophenyl) (2E)-2-ethylidene-3-methylnonanoate is sourced from PubChem (CID 88631584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).