(4-hexan-3-yl-2-methyl-6-nitrophenyl) (E)-but-2-enoate

C17H23NO4 — CID 22975829

IUPAC(4-hexan-3-yl-2-methyl-6-nitrophenyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1c(C)cc(C(CC)CCC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23NO4/c1-5-8-13(7-3)14-10-12(4)17(15(11-14)18(20)21)22-16(19)9-6-2/h6,9-11,13H,5,7-8H2,1-4H3/b9-6+
InChIKeyPGIWGXIIKACSRX-RMKNXTFCSA-N
MW305.37 g/mol
LogP4.68
Rot. Bonds7

About (4-hexan-3-yl-2-methyl-6-nitrophenyl) (E)-but-2-enoate

(4-hexan-3-yl-2-methyl-6-nitrophenyl) (E)-but-2-enoate (PubChem CID 22975829) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (4-hexan-3-yl-2-methyl-6-nitrophenyl) (E)-but-2-enoate.

Molecular Properties

Compound Name(4-hexan-3-yl-2-methyl-6-nitrophenyl) (E)-but-2-enoate
PubChem CID22975829
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(4-hexan-3-yl-2-methyl-6-nitrophenyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1c(C)cc(C(CC)CCC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23NO4/c1-5-8-13(7-3)14-10-12(4)17(15(11-14)18(20)21)22-16(19)9-6-2/h6,9-11,13H,5,7-8H2,1-4H3/b9-6+
InChIKeyPGIWGXIIKACSRX-RMKNXTFCSA-N
XLogP4.68
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate
CID 142689518
(2-methyl-4-nitro-6-octan-2-ylphenyl) (E)-but-2-enoate
CID 22954278
[4-(2,5-dimethylhexan-2-yl)-2,6-dinitrophenyl] but-2-enoate
CID 24718
(3-methyl-2,6-dinitro-4-octan-4-ylphenyl) hydrogen carbonate
CID 163651840
[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate
CID 10421833
2-(3,4-dimethoxy-5-nitrophenyl)-N-methylbutan-1-amine
CID 116987756
2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid
CID 65055608
cobalt(3+);tris(ethene-1,1,2,2-tetramine);(2-methyl-4,6-dinitrophenyl) 2,2-dichloroacetate
CID 173433720
(4-hydroxy-3-nitrophenyl) 2-methylpentanoate
CID 134497741
2-(2,4-dimethyl-6-nitrophenoxy)pentan-3-one
CID 64866319
methyl 2-[4-[(E)-but-2-enoxy]-3-nitrophenyl]pentanoate
CID 21444168
potassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride
CID 174663489

Frequently Asked Questions

What is the IUPAC name of (4-hexan-3-yl-2-methyl-6-nitrophenyl) (E)-but-2-enoate?
The IUPAC name of (4-hexan-3-yl-2-methyl-6-nitrophenyl) (E)-but-2-enoate (CID 22975829) is (4-hexan-3-yl-2-methyl-6-nitrophenyl) (E)-but-2-enoate.
What is the SMILES notation for (4-hexan-3-yl-2-methyl-6-nitrophenyl) (E)-but-2-enoate?
The canonical SMILES for (4-hexan-3-yl-2-methyl-6-nitrophenyl) (E)-but-2-enoate is C/C=C/C(=O)Oc1c(C)cc(C(CC)CCC)cc1[N+](=O)[O-].
What is the InChIKey of (4-hexan-3-yl-2-methyl-6-nitrophenyl) (E)-but-2-enoate?
The InChIKey is PGIWGXIIKACSRX-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H23NO4/c1-5-8-13(7-3)14-10-12(4)17(15(11-14)18(20)21)22-16(19)9-6-2/h6,9-11,13H,5,7-8H2,1-4H3/b9-6+.
What are the key properties of (4-hexan-3-yl-2-methyl-6-nitrophenyl) (E)-but-2-enoate?
(4-hexan-3-yl-2-methyl-6-nitrophenyl) (E)-but-2-enoate has a molecular weight of 305.37 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexan-3-yl-2-methyl-6-nitrophenyl) (E)-but-2-enoate is sourced from PubChem (CID 22975829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).