(2-methyl-4-nitro-6-octan-2-ylphenyl) (E)-but-2-enoate

C19H27NO4 — CID 22954278

IUPAC(2-methyl-4-nitro-6-octan-2-ylphenyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1c(C)cc([N+](=O)[O-])cc1C(C)CCCCCC
InChIInChI=1S/C19H27NO4/c1-5-7-8-9-11-14(3)17-13-16(20(22)23)12-15(4)19(17)24-18(21)10-6-2/h6,10,12-14H,5,7-9,11H2,1-4H3/b10-6+
InChIKeyFJBRLUFJPKNDCF-UXBLZVDNSA-N
MW333.43 g/mol
LogP5.46
Rot. Bonds9

About (2-methyl-4-nitro-6-octan-2-ylphenyl) (E)-but-2-enoate

(2-methyl-4-nitro-6-octan-2-ylphenyl) (E)-but-2-enoate (PubChem CID 22954278) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2-methyl-4-nitro-6-octan-2-ylphenyl) (E)-but-2-enoate.

Molecular Properties

Compound Name(2-methyl-4-nitro-6-octan-2-ylphenyl) (E)-but-2-enoate
PubChem CID22954278
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(2-methyl-4-nitro-6-octan-2-ylphenyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1c(C)cc([N+](=O)[O-])cc1C(C)CCCCCC
InChIInChI=1S/C19H27NO4/c1-5-7-8-9-11-14(3)17-13-16(20(22)23)12-15(4)19(17)24-18(21)10-6-2/h6,10,12-14H,5,7-9,11H2,1-4H3/b10-6+
InChIKeyFJBRLUFJPKNDCF-UXBLZVDNSA-N
XLogP5.46
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.43
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (2-methyl-4-nitro-6-octan-2-ylphenyl) (E)-but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate
CID 142689518
(2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid
CID 88745084
ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate
CID 86174206
[4-(2,5-dimethylhexan-2-yl)-2,6-dinitrophenyl] but-2-enoate
CID 24718
potassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride
CID 174663489
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
(2,4-dinitrophenyl) 2-methyldodecanoate
CID 154640763
ethyl 3-(2,3-dimethoxy-5-nitrophenyl)octanoate
CID 67815034
(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;N-butyl-N-ethyl-4-methyl-2,6-dinitroaniline
CID 158867482
1-(5-nitro-2,3-dioctadecoxyphenoxy)octadecan-1-ol
CID 87109966
2,4-dimethyl-6-triacontan-2-ylphenol
CID 19904487
1-fluoro-2,4-dinitro-5-[(2S)-octan-2-yl]benzene
CID 100994732

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-nitro-6-octan-2-ylphenyl) (E)-but-2-enoate?
The IUPAC name of (2-methyl-4-nitro-6-octan-2-ylphenyl) (E)-but-2-enoate (CID 22954278) is (2-methyl-4-nitro-6-octan-2-ylphenyl) (E)-but-2-enoate.
What is the SMILES notation for (2-methyl-4-nitro-6-octan-2-ylphenyl) (E)-but-2-enoate?
The canonical SMILES for (2-methyl-4-nitro-6-octan-2-ylphenyl) (E)-but-2-enoate is C/C=C/C(=O)Oc1c(C)cc([N+](=O)[O-])cc1C(C)CCCCCC.
What is the InChIKey of (2-methyl-4-nitro-6-octan-2-ylphenyl) (E)-but-2-enoate?
The InChIKey is FJBRLUFJPKNDCF-UXBLZVDNSA-N. The full InChI is InChI=1S/C19H27NO4/c1-5-7-8-9-11-14(3)17-13-16(20(22)23)12-15(4)19(17)24-18(21)10-6-2/h6,10,12-14H,5,7-9,11H2,1-4H3/b10-6+.
What are the key properties of (2-methyl-4-nitro-6-octan-2-ylphenyl) (E)-but-2-enoate?
(2-methyl-4-nitro-6-octan-2-ylphenyl) (E)-but-2-enoate has a molecular weight of 333.43 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-nitro-6-octan-2-ylphenyl) (E)-but-2-enoate is sourced from PubChem (CID 22954278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).