(3Z)-8-hydroxy-2-methyl-7-nitroocta-3,6-dienoic acid

C9H13NO5 — CID 142262621

IUPAC(3Z)-8-hydroxy-2-methyl-7-nitroocta-3,6-dienoic acid
SMILESCC(/C=C\CC=C(CO)[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H13NO5/c1-7(9(12)13)4-2-3-5-8(6-11)10(14)15/h2,4-5,7,11H,3,6H2,1H3,(H,12,13)/b4-2-,8-5?
InChIKeyGCUJJZRNUPKKLY-WTKNWYEZSA-N
MW215.20 g/mol
LogP0.81
Rot. Bonds6

About (3Z)-8-hydroxy-2-methyl-7-nitroocta-3,6-dienoic acid

(3Z)-8-hydroxy-2-methyl-7-nitroocta-3,6-dienoic acid (PubChem CID 142262621) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is (3Z)-8-hydroxy-2-methyl-7-nitroocta-3,6-dienoic acid.

Molecular Properties

Compound Name(3Z)-8-hydroxy-2-methyl-7-nitroocta-3,6-dienoic acid
PubChem CID142262621
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name(3Z)-8-hydroxy-2-methyl-7-nitroocta-3,6-dienoic acid
SMILESCC(/C=C\CC=C(CO)[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H13NO5/c1-7(9(12)13)4-2-3-5-8(6-11)10(14)15/h2,4-5,7,11H,3,6H2,1H3,(H,12,13)/b4-2-,8-5?
InChIKeyGCUJJZRNUPKKLY-WTKNWYEZSA-N
XLogP0.81
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(E)-2-nitropent-2-en-1-ol
CID 6509824
(4E,7Z)-4-nitrodeca-4,7-dienoic acid
CID 89285875
(E)-2,5-dimethylhex-3-enedioic acid
CID 22630170
(E)-2,6-dimethyloct-3-enoic acid
CID 155168797
(Z)-4-nitrohex-3-enoic acid
CID 123431582
2,5-dimethylhex-3-enoic acid
CID 86132699
(E)-4-hydroxy-2-methylbut-3-enoic acid
CID 87832024
(E,2S,6S)-6-hydroxy-2,6,7,7-tetramethyloct-3-enoic acid
CID 131871839
4-amino-2-methylbut-3-enoic acid
CID 54452883
4-nitropentadeca-3,6,9,12-tetraenoic acid
CID 123360889
methyl (6Z,9E)-10-nitrododeca-6,9-dienoate
CID 89286236
(E)-4-nitrohex-4-en-2-ol
CID 6433080

Frequently Asked Questions

What is the IUPAC name of (3Z)-8-hydroxy-2-methyl-7-nitroocta-3,6-dienoic acid?
The IUPAC name of (3Z)-8-hydroxy-2-methyl-7-nitroocta-3,6-dienoic acid (CID 142262621) is (3Z)-8-hydroxy-2-methyl-7-nitroocta-3,6-dienoic acid.
What is the SMILES notation for (3Z)-8-hydroxy-2-methyl-7-nitroocta-3,6-dienoic acid?
The canonical SMILES for (3Z)-8-hydroxy-2-methyl-7-nitroocta-3,6-dienoic acid is CC(/C=C\CC=C(CO)[N+](=O)[O-])C(=O)O.
What is the InChIKey of (3Z)-8-hydroxy-2-methyl-7-nitroocta-3,6-dienoic acid?
The InChIKey is GCUJJZRNUPKKLY-WTKNWYEZSA-N. The full InChI is InChI=1S/C9H13NO5/c1-7(9(12)13)4-2-3-5-8(6-11)10(14)15/h2,4-5,7,11H,3,6H2,1H3,(H,12,13)/b4-2-,8-5?.
What are the key properties of (3Z)-8-hydroxy-2-methyl-7-nitroocta-3,6-dienoic acid?
(3Z)-8-hydroxy-2-methyl-7-nitroocta-3,6-dienoic acid has a molecular weight of 215.20 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-8-hydroxy-2-methyl-7-nitroocta-3,6-dienoic acid is sourced from PubChem (CID 142262621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).