14-nitrotetradecanoic acid

C14H27NO4 — CID 21425099

IUPAC14-nitrotetradecanoic acid
SMILESO=C(O)CCCCCCCCCCCCC[N+](=O)[O-]
InChIInChI=1S/C14H27NO4/c16-14(17)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19/h1-13H2,(H,16,17)
InChIKeyMDLXDGICBQGTRA-UHFFFAOYSA-N
MW273.37 g/mol
LogP4.03
Rot. Bonds14

About 14-nitrotetradecanoic acid

14-nitrotetradecanoic acid (PubChem CID 21425099) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is 14-nitrotetradecanoic acid.

Molecular Properties

Compound Name14-nitrotetradecanoic acid
PubChem CID21425099
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name14-nitrotetradecanoic acid
SMILESO=C(O)CCCCCCCCCCCCC[N+](=O)[O-]
InChIInChI=1S/C14H27NO4/c16-14(17)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19/h1-13H2,(H,16,17)
InChIKeyMDLXDGICBQGTRA-UHFFFAOYSA-N
XLogP4.03
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

18-nitrooctadec-9-enoic acid
CID 87276089
1,9-dinitrononan-5-one
CID 57313336
1,13-dinitrotridecane
CID 19902714
18-nitrooctadec-9-en-12-ynoic acid
CID 87379556
18-nitrooctadec-6-en-9-ynoic acid
CID 87379475
22-nitrodocosa-7,10,13,16,19-pentaenoic acid
CID 87379642
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
tridecanedioic acid;undecanedioic acid
CID 158333715
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294

Frequently Asked Questions

What is the IUPAC name of 14-nitrotetradecanoic acid?
The IUPAC name of 14-nitrotetradecanoic acid (CID 21425099) is 14-nitrotetradecanoic acid.
What is the SMILES notation for 14-nitrotetradecanoic acid?
The canonical SMILES for 14-nitrotetradecanoic acid is O=C(O)CCCCCCCCCCCCC[N+](=O)[O-].
What is the InChIKey of 14-nitrotetradecanoic acid?
The InChIKey is MDLXDGICBQGTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c16-14(17)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19/h1-13H2,(H,16,17).
What are the key properties of 14-nitrotetradecanoic acid?
14-nitrotetradecanoic acid has a molecular weight of 273.37 g/mol, XLogP of 4.03, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-nitrotetradecanoic acid is sourced from PubChem (CID 21425099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).