2-[(6E,9E,12E)-11-nitrooctadeca-6,9,12-trienoxy]acetic acid

C20H33NO5 — CID 52913128

IUPAC2-[(6E,9E,12E)-11-nitrooctadeca-6,9,12-trienoxy]acetic acid
SMILESCCCCC/C=C/C(/C=C/C/C=C/CCCCCOCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C20H33NO5/c1-2-3-4-9-12-15-19(21(24)25)16-13-10-7-5-6-8-11-14-17-26-18-20(22)23/h5,7,12-13,15-16,19H,2-4,6,8-11,14,17-18H2,1H3,(H,22,23)/b7-5+,15-12+,16-13+
InChIKeyNJWQTNJLGDDJIM-YBKDTCGRSA-N
MW367.49 g/mol
LogP4.93
Rot. Bonds17

About 2-[(6E,9E,12E)-11-nitrooctadeca-6,9,12-trienoxy]acetic acid

2-[(6E,9E,12E)-11-nitrooctadeca-6,9,12-trienoxy]acetic acid (PubChem CID 52913128) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-[(6E,9E,12E)-11-nitrooctadeca-6,9,12-trienoxy]acetic acid.

Molecular Properties

Compound Name2-[(6E,9E,12E)-11-nitrooctadeca-6,9,12-trienoxy]acetic acid
PubChem CID52913128
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Name2-[(6E,9E,12E)-11-nitrooctadeca-6,9,12-trienoxy]acetic acid
SMILESCCCCC/C=C/C(/C=C/C/C=C/CCCCCOCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C20H33NO5/c1-2-3-4-9-12-15-19(21(24)25)16-13-10-7-5-6-8-11-14-17-26-18-20(22)23/h5,7,12-13,15-16,19H,2-4,6,8-11,14,17-18H2,1H3,(H,22,23)/b7-5+,15-12+,16-13+
InChIKeyNJWQTNJLGDDJIM-YBKDTCGRSA-N
XLogP4.93
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-dodec-8-enoxyacetic acid
CID 175547698
2-[(6Z,9Z,12Z,15Z)-heptadeca-6,9,12,15-tetraenoxy]acetic acid
CID 11702257
2-(13-hydroxyheptadec-11-enoxy)acetic acid
CID 86215708
2-pentadecoxyacetic acid
CID 19866534
2-octadecoxyacetic acid
CID 4147678
2-nonadecoxyacetic acid
CID 91373626
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101104501
2-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 58975663
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 175716129
(5Z,8Z,14Z)-12-hydroxy-11-nitroicosa-5,8,14-trienoic acid
CID 101152121
(5Z,11Z,14Z)-8-hydroxy-9-nitroicosa-5,11,14-trienoic acid
CID 101152126
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001

Frequently Asked Questions

What is the IUPAC name of 2-[(6E,9E,12E)-11-nitrooctadeca-6,9,12-trienoxy]acetic acid?
The IUPAC name of 2-[(6E,9E,12E)-11-nitrooctadeca-6,9,12-trienoxy]acetic acid (CID 52913128) is 2-[(6E,9E,12E)-11-nitrooctadeca-6,9,12-trienoxy]acetic acid.
What is the SMILES notation for 2-[(6E,9E,12E)-11-nitrooctadeca-6,9,12-trienoxy]acetic acid?
The canonical SMILES for 2-[(6E,9E,12E)-11-nitrooctadeca-6,9,12-trienoxy]acetic acid is CCCCC/C=C/C(/C=C/C/C=C/CCCCCOCC(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-[(6E,9E,12E)-11-nitrooctadeca-6,9,12-trienoxy]acetic acid?
The InChIKey is NJWQTNJLGDDJIM-YBKDTCGRSA-N. The full InChI is InChI=1S/C20H33NO5/c1-2-3-4-9-12-15-19(21(24)25)16-13-10-7-5-6-8-11-14-17-26-18-20(22)23/h5,7,12-13,15-16,19H,2-4,6,8-11,14,17-18H2,1H3,(H,22,23)/b7-5+,15-12+,16-13+.
What are the key properties of 2-[(6E,9E,12E)-11-nitrooctadeca-6,9,12-trienoxy]acetic acid?
2-[(6E,9E,12E)-11-nitrooctadeca-6,9,12-trienoxy]acetic acid has a molecular weight of 367.49 g/mol, XLogP of 4.93, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6E,9E,12E)-11-nitrooctadeca-6,9,12-trienoxy]acetic acid is sourced from PubChem (CID 52913128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).