tert-butyl 3-(nitromethyl)icosa-11,14,17-trienoate

C25H43NO4 — CID 140760649

IUPACtert-butyl 3-(nitromethyl)icosa-11,14,17-trienoate
SMILESCCC=CCC=CCC=CCCCCCCCC(CC(=O)OC(C)(C)C)C[N+](=O)[O-]
InChIInChI=1S/C25H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(22-26(28)29)21-24(27)30-25(2,3)4/h6-7,9-10,12-13,23H,5,8,11,14-22H2,1-4H3
InChIKeyPXRPNUOOIBCFJA-UHFFFAOYSA-N
MW421.62 g/mol
LogP7.20
Rot. Bonds17

About tert-butyl 3-(nitromethyl)icosa-11,14,17-trienoate

tert-butyl 3-(nitromethyl)icosa-11,14,17-trienoate (PubChem CID 140760649) has the molecular formula C25H43NO4 and a molecular weight of 421.62 g/mol. Its IUPAC name is tert-butyl 3-(nitromethyl)icosa-11,14,17-trienoate.

Molecular Properties

Compound Nametert-butyl 3-(nitromethyl)icosa-11,14,17-trienoate
PubChem CID140760649
Molecular FormulaC25H43NO4
Molecular Weight421.62 g/mol
Exact Mass421.32
IUPAC Nametert-butyl 3-(nitromethyl)icosa-11,14,17-trienoate
SMILESCCC=CCC=CCC=CCCCCCCCC(CC(=O)OC(C)(C)C)C[N+](=O)[O-]
InChIInChI=1S/C25H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(22-26(28)29)21-24(27)30-25(2,3)4/h6-7,9-10,12-13,23H,5,8,11,14-22H2,1-4H3
InChIKeyPXRPNUOOIBCFJA-UHFFFAOYSA-N
XLogP7.20
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.62
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-(nitromethyl)icosa-11,14,17-trienoate 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

(8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid
CID 89405287
[(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] 2,2-dimethylpropanoate
CID 59492262
(Z)-2-methyl-2-nitrododec-9-en-3-ol
CID 24976754
ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
CID 59187765
2-methoxyicosa-11,14,17-trienoic acid
CID 123931723
(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid
CID 22321183
ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate
CID 72538130
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
ethyl 2-methoxyoctadeca-9,12,15-trienoate
CID 72538133
tert-butyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methylpropanoate
CID 91069053
(3Z,6Z,9Z,26Z,29Z,32Z)-pentatriaconta-3,6,9,26,29,32-hexaen-18-ol
CID 121330977
(3E,6E,9E,12E,15E,18E)-22-nitrodocosa-3,6,9,12,15,18-hexaene
CID 22344833

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(nitromethyl)icosa-11,14,17-trienoate?
The IUPAC name of tert-butyl 3-(nitromethyl)icosa-11,14,17-trienoate (CID 140760649) is tert-butyl 3-(nitromethyl)icosa-11,14,17-trienoate.
What is the SMILES notation for tert-butyl 3-(nitromethyl)icosa-11,14,17-trienoate?
The canonical SMILES for tert-butyl 3-(nitromethyl)icosa-11,14,17-trienoate is CCC=CCC=CCC=CCCCCCCCC(CC(=O)OC(C)(C)C)C[N+](=O)[O-].
What is the InChIKey of tert-butyl 3-(nitromethyl)icosa-11,14,17-trienoate?
The InChIKey is PXRPNUOOIBCFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(22-26(28)29)21-24(27)30-25(2,3)4/h6-7,9-10,12-13,23H,5,8,11,14-22H2,1-4H3.
What are the key properties of tert-butyl 3-(nitromethyl)icosa-11,14,17-trienoate?
tert-butyl 3-(nitromethyl)icosa-11,14,17-trienoate has a molecular weight of 421.62 g/mol, XLogP of 7.20, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(nitromethyl)icosa-11,14,17-trienoate is sourced from PubChem (CID 140760649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).