(4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate

C17H22N2O6 — CID 142689518

IUPAC(4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1c([N+](=O)[O-])cc(C(C)CCCCC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O6/c1-4-6-7-9-12(3)13-10-14(18(21)22)17(15(11-13)19(23)24)25-16(20)8-5-2/h5,8,10-12H,4,6-7,9H2,1-3H3/b8-5+
InChIKeyIPSKTGYJUZHFSF-VMPITWQZSA-N
MW350.37 g/mol
LogP4.67
Rot. Bonds9

About (4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate

(4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate (PubChem CID 142689518) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is (4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate.

Molecular Properties

Compound Name(4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate
PubChem CID142689518
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name(4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1c([N+](=O)[O-])cc(C(C)CCCCC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O6/c1-4-6-7-9-12(3)13-10-14(18(21)22)17(15(11-13)19(23)24)25-16(20)8-5-2/h5,8,10-12H,4,6-7,9H2,1-3H3/b8-5+
InChIKeyIPSKTGYJUZHFSF-VMPITWQZSA-N
XLogP4.67
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.67
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-methyl-4-nitro-6-octan-2-ylphenyl) (E)-but-2-enoate
CID 22954278
(4-hexan-3-yl-2-methyl-6-nitrophenyl) (E)-but-2-enoate
CID 22975829
[4-(2,5-dimethylhexan-2-yl)-2,6-dinitrophenyl] but-2-enoate
CID 24718
(E)-4-(2,6-dinitro-4-octan-2-ylphenyl)but-2-enoic acid
CID 88764989
(2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid
CID 88745084
(2,4-dinitrophenyl) 2-methyldodecanoate
CID 154640763
1-hexan-2-yl-4-nitrobenzene
CID 57119541
(2,3-dinitrophenyl) (2E)-2-ethylidene-3-methylnonanoate
CID 88631584
1-fluoro-2,4-dinitro-5-[(2S)-octan-2-yl]benzene
CID 100994732
2-nitro-4-octan-2-yloxyphenol
CID 22922931
4-[(1R)-1-aminohexyl]-2-nitrophenol;hydrochloride
CID 171199939
5-nonan-2-ylbenzene-1,3-diol
CID 15347172

Frequently Asked Questions

What is the IUPAC name of (4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate?
The IUPAC name of (4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate (CID 142689518) is (4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate.
What is the SMILES notation for (4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate?
The canonical SMILES for (4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate is C/C=C/C(=O)Oc1c([N+](=O)[O-])cc(C(C)CCCCC)cc1[N+](=O)[O-].
What is the InChIKey of (4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate?
The InChIKey is IPSKTGYJUZHFSF-VMPITWQZSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-4-6-7-9-12(3)13-10-14(18(21)22)17(15(11-13)19(23)24)25-16(20)8-5-2/h5,8,10-12H,4,6-7,9H2,1-3H3/b8-5+.
What are the key properties of (4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate?
(4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate has a molecular weight of 350.37 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate is sourced from PubChem (CID 142689518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).