N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3,4-dimethylbenzamide

C16H19NO — CID 89141377

IUPACN-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3,4-dimethylbenzamide
SMILESC=C/C(=C\C=C/C)NC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H19NO/c1-5-7-8-15(6-2)17-16(18)14-10-9-12(3)13(4)11-14/h5-11H,2H2,1,3-4H3,(H,17,18)/b7-5-,15-8+
InChIKeyUSRTYXDIJHYLOU-VEQUYXNOSA-N
MW241.33 g/mol
LogP3.68
Rot. Bonds4

About N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3,4-dimethylbenzamide

N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3,4-dimethylbenzamide (PubChem CID 89141377) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3,4-dimethylbenzamide
PubChem CID89141377
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC NameN-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3,4-dimethylbenzamide
SMILESC=C/C(=C\C=C/C)NC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H19NO/c1-5-7-8-15(6-2)17-16(18)14-10-9-12(3)13(4)11-14/h5-11H,2H2,1,3-4H3,(H,17,18)/b7-5-,15-8+
InChIKeyUSRTYXDIJHYLOU-VEQUYXNOSA-N
XLogP3.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3,4-dimethylbenzamide?
The IUPAC name of N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3,4-dimethylbenzamide (CID 89141377) is N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3,4-dimethylbenzamide is C=C/C(=C\C=C/C)NC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3,4-dimethylbenzamide?
The InChIKey is USRTYXDIJHYLOU-VEQUYXNOSA-N. The full InChI is InChI=1S/C16H19NO/c1-5-7-8-15(6-2)17-16(18)14-10-9-12(3)13(4)11-14/h5-11H,2H2,1,3-4H3,(H,17,18)/b7-5-,15-8+.
What are the key properties of N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3,4-dimethylbenzamide?
N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3,4-dimethylbenzamide has a molecular weight of 241.33 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3,4-dimethylbenzamide is sourced from PubChem (CID 89141377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).