(E)-2,5-dimethyl-5-nitrohex-2-enoic acid

C8H13NO4 — CID 87462509

IUPAC(E)-2,5-dimethyl-5-nitrohex-2-enoic acid
SMILESC/C(=C\CC(C)(C)[N+](=O)[O-])C(=O)O
InChIInChI=1S/C8H13NO4/c1-6(7(10)11)4-5-8(2,3)9(12)13/h4H,5H2,1-3H3,(H,10,11)/b6-4+
InChIKeyJUTGKJZDXHPFEK-GQCTYLIASA-N
MW187.19 g/mol
LogP1.46
Rot. Bonds4

About (E)-2,5-dimethyl-5-nitrohex-2-enoic acid

(E)-2,5-dimethyl-5-nitrohex-2-enoic acid (PubChem CID 87462509) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (E)-2,5-dimethyl-5-nitrohex-2-enoic acid.

Molecular Properties

Compound Name(E)-2,5-dimethyl-5-nitrohex-2-enoic acid
PubChem CID87462509
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(E)-2,5-dimethyl-5-nitrohex-2-enoic acid
SMILESC/C(=C\CC(C)(C)[N+](=O)[O-])C(=O)O
InChIInChI=1S/C8H13NO4/c1-6(7(10)11)4-5-8(2,3)9(12)13/h4H,5H2,1-3H3,(H,10,11)/b6-4+
InChIKeyJUTGKJZDXHPFEK-GQCTYLIASA-N
XLogP1.46
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2,5-dimethyl-5-nitrohex-2-enoic acid?
The IUPAC name of (E)-2,5-dimethyl-5-nitrohex-2-enoic acid (CID 87462509) is (E)-2,5-dimethyl-5-nitrohex-2-enoic acid.
What is the SMILES notation for (E)-2,5-dimethyl-5-nitrohex-2-enoic acid?
The canonical SMILES for (E)-2,5-dimethyl-5-nitrohex-2-enoic acid is C/C(=C\CC(C)(C)[N+](=O)[O-])C(=O)O.
What is the InChIKey of (E)-2,5-dimethyl-5-nitrohex-2-enoic acid?
The InChIKey is JUTGKJZDXHPFEK-GQCTYLIASA-N. The full InChI is InChI=1S/C8H13NO4/c1-6(7(10)11)4-5-8(2,3)9(12)13/h4H,5H2,1-3H3,(H,10,11)/b6-4+.
What are the key properties of (E)-2,5-dimethyl-5-nitrohex-2-enoic acid?
(E)-2,5-dimethyl-5-nitrohex-2-enoic acid has a molecular weight of 187.19 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,5-dimethyl-5-nitrohex-2-enoic acid is sourced from PubChem (CID 87462509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).