(3Z)-4-[(E)-2,3-dimethylbut-1-enyl]imino-3-ethylidenecyclohexa-1,5-diene-1-carboxylic acid

C15H19NO2 — CID 155722516

IUPAC(3Z)-4-[(E)-2,3-dimethylbut-1-enyl]imino-3-ethylidenecyclohexa-1,5-diene-1-carboxylic acid
SMILESC/C=C1/C=C(C(=O)O)C=C/C1=N\C=C(/C)C(C)C
InChIInChI=1S/C15H19NO2/c1-5-12-8-13(15(17)18)6-7-14(12)16-9-11(4)10(2)3/h5-10H,1-4H3,(H,17,18)/b11-9+,12-5-,16-14+
InChIKeyPOLHKGYDIFFHSD-SXEGHUCSSA-N
MW245.32 g/mol
LogP3.51
Rot. Bonds3

About (3Z)-4-[(E)-2,3-dimethylbut-1-enyl]imino-3-ethylidenecyclohexa-1,5-diene-1-carboxylic acid

(3Z)-4-[(E)-2,3-dimethylbut-1-enyl]imino-3-ethylidenecyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 155722516) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (3Z)-4-[(E)-2,3-dimethylbut-1-enyl]imino-3-ethylidenecyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name(3Z)-4-[(E)-2,3-dimethylbut-1-enyl]imino-3-ethylidenecyclohexa-1,5-diene-1-carboxylic acid
PubChem CID155722516
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(3Z)-4-[(E)-2,3-dimethylbut-1-enyl]imino-3-ethylidenecyclohexa-1,5-diene-1-carboxylic acid
SMILESC/C=C1/C=C(C(=O)O)C=C/C1=N\C=C(/C)C(C)C
InChIInChI=1S/C15H19NO2/c1-5-12-8-13(15(17)18)6-7-14(12)16-9-11(4)10(2)3/h5-10H,1-4H3,(H,17,18)/b11-9+,12-5-,16-14+
InChIKeyPOLHKGYDIFFHSD-SXEGHUCSSA-N
XLogP3.51
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3Z)-4-[(E)-2,3-dimethylbut-1-enyl]imino-3-ethylidenecyclohexa-1,5-diene-1-carboxylic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-[(E)-2,3-dimethylbut-1-enyl]imino-3-ethylidenecyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of (3Z)-4-[(E)-2,3-dimethylbut-1-enyl]imino-3-ethylidenecyclohexa-1,5-diene-1-carboxylic acid (CID 155722516) is (3Z)-4-[(E)-2,3-dimethylbut-1-enyl]imino-3-ethylidenecyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for (3Z)-4-[(E)-2,3-dimethylbut-1-enyl]imino-3-ethylidenecyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for (3Z)-4-[(E)-2,3-dimethylbut-1-enyl]imino-3-ethylidenecyclohexa-1,5-diene-1-carboxylic acid is C/C=C1/C=C(C(=O)O)C=C/C1=N\C=C(/C)C(C)C.
What is the InChIKey of (3Z)-4-[(E)-2,3-dimethylbut-1-enyl]imino-3-ethylidenecyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is POLHKGYDIFFHSD-SXEGHUCSSA-N. The full InChI is InChI=1S/C15H19NO2/c1-5-12-8-13(15(17)18)6-7-14(12)16-9-11(4)10(2)3/h5-10H,1-4H3,(H,17,18)/b11-9+,12-5-,16-14+.
What are the key properties of (3Z)-4-[(E)-2,3-dimethylbut-1-enyl]imino-3-ethylidenecyclohexa-1,5-diene-1-carboxylic acid?
(3Z)-4-[(E)-2,3-dimethylbut-1-enyl]imino-3-ethylidenecyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 245.32 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-[(E)-2,3-dimethylbut-1-enyl]imino-3-ethylidenecyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 155722516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).