4-nitrohexadeca-8,11,14-trienoic acid

C16H25NO4 — CID 72625958

IUPAC4-nitrohexadeca-8,11,14-trienoic acid
SMILESCC=CCC=CCC=CCCCC(CCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C16H25NO4/c1-2-3-4-5-6-7-8-9-10-11-12-15(17(20)21)13-14-16(18)19/h2-3,5-6,8-9,15H,4,7,10-14H2,1H3,(H,18,19)
InChIKeyCWSNPZGHYDNLFT-UHFFFAOYSA-N
MW295.38 g/mol
LogP4.14
Rot. Bonds12

About 4-nitrohexadeca-8,11,14-trienoic acid

4-nitrohexadeca-8,11,14-trienoic acid (PubChem CID 72625958) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-nitrohexadeca-8,11,14-trienoic acid.

Molecular Properties

Compound Name4-nitrohexadeca-8,11,14-trienoic acid
PubChem CID72625958
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name4-nitrohexadeca-8,11,14-trienoic acid
SMILESCC=CCC=CCC=CCCCC(CCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C16H25NO4/c1-2-3-4-5-6-7-8-9-10-11-12-15(17(20)21)13-14-16(18)19/h2-3,5-6,8-9,15H,4,7,10-14H2,1H3,(H,18,19)
InChIKeyCWSNPZGHYDNLFT-UHFFFAOYSA-N
XLogP4.14
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

4-dodeca-4,7,10-trienyl-4-nitroheptanedioic acid
CID 72625957
henicosa-13,16,19-trienoic acid
CID 169277363
octacosa-20,23,26-trienoic acid
CID 169277364
nonacosa-21,24,27-trienoic acid
CID 169276996
(4Z,7Z,10Z)-dodeca-4,7,10-trienoic acid
CID 88900992
(4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid
CID 44602959
tetracosa-4,8,12,15,19,22-hexaenoic acid
CID 164519601
4-hydroxytricosa-8,11,14,17-tetraenoic acid
CID 72505843
16-hydroxy-4-methylhexadeca-8,11-dienoic acid
CID 54532471
22-nitrodocosa-7,10,13,16,19-pentaenoic acid
CID 87379642
(5Z,8Z)-14-methylpentadeca-5,8-dienoic acid
CID 168749471
(9Z,12Z)-16-methylheptadeca-9,12-dienoic acid
CID 5312304

Frequently Asked Questions

What is the IUPAC name of 4-nitrohexadeca-8,11,14-trienoic acid?
The IUPAC name of 4-nitrohexadeca-8,11,14-trienoic acid (CID 72625958) is 4-nitrohexadeca-8,11,14-trienoic acid.
What is the SMILES notation for 4-nitrohexadeca-8,11,14-trienoic acid?
The canonical SMILES for 4-nitrohexadeca-8,11,14-trienoic acid is CC=CCC=CCC=CCCCC(CCC(=O)O)[N+](=O)[O-].
What is the InChIKey of 4-nitrohexadeca-8,11,14-trienoic acid?
The InChIKey is CWSNPZGHYDNLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-2-3-4-5-6-7-8-9-10-11-12-15(17(20)21)13-14-16(18)19/h2-3,5-6,8-9,15H,4,7,10-14H2,1H3,(H,18,19).
What are the key properties of 4-nitrohexadeca-8,11,14-trienoic acid?
4-nitrohexadeca-8,11,14-trienoic acid has a molecular weight of 295.38 g/mol, XLogP of 4.14, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrohexadeca-8,11,14-trienoic acid is sourced from PubChem (CID 72625958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).