[(2Z,4E,6E)-7-methyl-8-oxonona-2,4,6-trien-4-yl] N-cyclohepta-1,4,6-trien-1-ylcarbamate

C18H21NO3 — CID 143548476

IUPAC[(2Z,4E,6E)-7-methyl-8-oxonona-2,4,6-trien-4-yl] N-cyclohepta-1,4,6-trien-1-ylcarbamate
SMILESC/C=C\C(=C/C=C(\C)C(C)=O)OC(=O)NC1=CCC=CC=C1
InChIInChI=1S/C18H21NO3/c1-4-9-17(13-12-14(2)15(3)20)22-18(21)19-16-10-7-5-6-8-11-16/h4-7,9-13H,8H2,1-3H3,(H,19,21)/b9-4-,14-12+,17-13+
InChIKeyLNGCCEYTYGDGKS-DREYDMFZSA-N
MW299.37 g/mol
LogP4.11
Rot. Bonds5

About [(2Z,4E,6E)-7-methyl-8-oxonona-2,4,6-trien-4-yl] N-cyclohepta-1,4,6-trien-1-ylcarbamate

[(2Z,4E,6E)-7-methyl-8-oxonona-2,4,6-trien-4-yl] N-cyclohepta-1,4,6-trien-1-ylcarbamate (PubChem CID 143548476) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is [(2Z,4E,6E)-7-methyl-8-oxonona-2,4,6-trien-4-yl] N-cyclohepta-1,4,6-trien-1-ylcarbamate.

Molecular Properties

Compound Name[(2Z,4E,6E)-7-methyl-8-oxonona-2,4,6-trien-4-yl] N-cyclohepta-1,4,6-trien-1-ylcarbamate
PubChem CID143548476
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name[(2Z,4E,6E)-7-methyl-8-oxonona-2,4,6-trien-4-yl] N-cyclohepta-1,4,6-trien-1-ylcarbamate
SMILESC/C=C\C(=C/C=C(\C)C(C)=O)OC(=O)NC1=CCC=CC=C1
InChIInChI=1S/C18H21NO3/c1-4-9-17(13-12-14(2)15(3)20)22-18(21)19-16-10-7-5-6-8-11-16/h4-7,9-13H,8H2,1-3H3,(H,19,21)/b9-4-,14-12+,17-13+
InChIKeyLNGCCEYTYGDGKS-DREYDMFZSA-N
XLogP4.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z,4E,6E)-7-methyl-8-oxonona-2,4,6-trien-4-yl] N-cyclohepta-1,4,6-trien-1-ylcarbamate?
The IUPAC name of [(2Z,4E,6E)-7-methyl-8-oxonona-2,4,6-trien-4-yl] N-cyclohepta-1,4,6-trien-1-ylcarbamate (CID 143548476) is [(2Z,4E,6E)-7-methyl-8-oxonona-2,4,6-trien-4-yl] N-cyclohepta-1,4,6-trien-1-ylcarbamate.
What is the SMILES notation for [(2Z,4E,6E)-7-methyl-8-oxonona-2,4,6-trien-4-yl] N-cyclohepta-1,4,6-trien-1-ylcarbamate?
The canonical SMILES for [(2Z,4E,6E)-7-methyl-8-oxonona-2,4,6-trien-4-yl] N-cyclohepta-1,4,6-trien-1-ylcarbamate is C/C=C\C(=C/C=C(\C)C(C)=O)OC(=O)NC1=CCC=CC=C1.
What is the InChIKey of [(2Z,4E,6E)-7-methyl-8-oxonona-2,4,6-trien-4-yl] N-cyclohepta-1,4,6-trien-1-ylcarbamate?
The InChIKey is LNGCCEYTYGDGKS-DREYDMFZSA-N. The full InChI is InChI=1S/C18H21NO3/c1-4-9-17(13-12-14(2)15(3)20)22-18(21)19-16-10-7-5-6-8-11-16/h4-7,9-13H,8H2,1-3H3,(H,19,21)/b9-4-,14-12+,17-13+.
What are the key properties of [(2Z,4E,6E)-7-methyl-8-oxonona-2,4,6-trien-4-yl] N-cyclohepta-1,4,6-trien-1-ylcarbamate?
[(2Z,4E,6E)-7-methyl-8-oxonona-2,4,6-trien-4-yl] N-cyclohepta-1,4,6-trien-1-ylcarbamate has a molecular weight of 299.37 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E,6E)-7-methyl-8-oxonona-2,4,6-trien-4-yl] N-cyclohepta-1,4,6-trien-1-ylcarbamate is sourced from PubChem (CID 143548476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).