N-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]-3,4-dimethylbenzamide

C15H19NO2 — CID 145169838

IUPACN-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]-3,4-dimethylbenzamide
SMILESC/C=C(O)\C(=C/C)NC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H19NO2/c1-5-13(14(17)6-2)16-15(18)12-8-7-10(3)11(4)9-12/h5-9,17H,1-4H3,(H,16,18)/b13-5+,14-6+
InChIKeyUTIJNCXXOABLRU-ACFHMISVSA-N
MW245.32 g/mol
LogP3.40
Rot. Bonds3

About N-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]-3,4-dimethylbenzamide

N-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]-3,4-dimethylbenzamide (PubChem CID 145169838) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is N-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]-3,4-dimethylbenzamide
PubChem CID145169838
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC NameN-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]-3,4-dimethylbenzamide
SMILESC/C=C(O)\C(=C/C)NC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H19NO2/c1-5-13(14(17)6-2)16-15(18)12-8-7-10(3)11(4)9-12/h5-9,17H,1-4H3,(H,16,18)/b13-5+,14-6+
InChIKeyUTIJNCXXOABLRU-ACFHMISVSA-N
XLogP3.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]-3,4-dimethylbenzamide?
The IUPAC name of N-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]-3,4-dimethylbenzamide (CID 145169838) is N-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]-3,4-dimethylbenzamide is C/C=C(O)\C(=C/C)NC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of N-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]-3,4-dimethylbenzamide?
The InChIKey is UTIJNCXXOABLRU-ACFHMISVSA-N. The full InChI is InChI=1S/C15H19NO2/c1-5-13(14(17)6-2)16-15(18)12-8-7-10(3)11(4)9-12/h5-9,17H,1-4H3,(H,16,18)/b13-5+,14-6+.
What are the key properties of N-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]-3,4-dimethylbenzamide?
N-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]-3,4-dimethylbenzamide has a molecular weight of 245.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]-3,4-dimethylbenzamide is sourced from PubChem (CID 145169838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).