methyl 4-(4-carbamoylhepta-1,6-dien-4-yl)benzoate

C16H19NO3 — CID 24069

IUPACmethyl 4-(4-carbamoylhepta-1,6-dien-4-yl)benzoate
SMILESC=CCC(CC=C)(C(N)=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H19NO3/c1-4-10-16(11-5-2,15(17)19)13-8-6-12(7-9-13)14(18)20-3/h4-9H,1-2,10-11H2,3H3,(H2,17,19)
InChIKeyRZYDKNWNFOWMEJ-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.35
Rot. Bonds7

About methyl 4-(4-carbamoylhepta-1,6-dien-4-yl)benzoate

methyl 4-(4-carbamoylhepta-1,6-dien-4-yl)benzoate (PubChem CID 24069) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl 4-(4-carbamoylhepta-1,6-dien-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-carbamoylhepta-1,6-dien-4-yl)benzoate
PubChem CID24069
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl 4-(4-carbamoylhepta-1,6-dien-4-yl)benzoate
SMILESC=CCC(CC=C)(C(N)=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H19NO3/c1-4-10-16(11-5-2,15(17)19)13-8-6-12(7-9-13)14(18)20-3/h4-9H,1-2,10-11H2,3H3,(H2,17,19)
InChIKeyRZYDKNWNFOWMEJ-UHFFFAOYSA-N
XLogP2.35
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-carbamoylhepta-1,6-dien-4-yl)benzoate?
The IUPAC name of methyl 4-(4-carbamoylhepta-1,6-dien-4-yl)benzoate (CID 24069) is methyl 4-(4-carbamoylhepta-1,6-dien-4-yl)benzoate.
What is the SMILES notation for methyl 4-(4-carbamoylhepta-1,6-dien-4-yl)benzoate?
The canonical SMILES for methyl 4-(4-carbamoylhepta-1,6-dien-4-yl)benzoate is C=CCC(CC=C)(C(N)=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(4-carbamoylhepta-1,6-dien-4-yl)benzoate?
The InChIKey is RZYDKNWNFOWMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-4-10-16(11-5-2,15(17)19)13-8-6-12(7-9-13)14(18)20-3/h4-9H,1-2,10-11H2,3H3,(H2,17,19).
What are the key properties of methyl 4-(4-carbamoylhepta-1,6-dien-4-yl)benzoate?
methyl 4-(4-carbamoylhepta-1,6-dien-4-yl)benzoate has a molecular weight of 273.33 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-carbamoylhepta-1,6-dien-4-yl)benzoate is sourced from PubChem (CID 24069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).