ethyl 2-(6-bicyclo[3.1.1]hepta-1,3-dienylmethoxyamino)-4-methyl-3-methylidenepent-4-enoate

C17H23NO3 — CID 89078636

IUPACethyl 2-(6-bicyclo[3.1.1]hepta-1,3-dienylmethoxyamino)-4-methyl-3-methylidenepent-4-enoate
SMILESC=C(C)C(=C)C(NOCC1C2=CC=CC1C2)C(=O)OCC
InChIInChI=1S/C17H23NO3/c1-5-20-17(19)16(12(4)11(2)3)18-21-10-15-13-7-6-8-14(15)9-13/h6-8,13,15-16,18H,2,4-5,9-10H2,1,3H3
InChIKeyITYDRFDULXOXCE-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.70
Rot. Bonds8

About ethyl 2-(6-bicyclo[3.1.1]hepta-1,3-dienylmethoxyamino)-4-methyl-3-methylidenepent-4-enoate

ethyl 2-(6-bicyclo[3.1.1]hepta-1,3-dienylmethoxyamino)-4-methyl-3-methylidenepent-4-enoate (PubChem CID 89078636) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 2-(6-bicyclo[3.1.1]hepta-1,3-dienylmethoxyamino)-4-methyl-3-methylidenepent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(6-bicyclo[3.1.1]hepta-1,3-dienylmethoxyamino)-4-methyl-3-methylidenepent-4-enoate
PubChem CID89078636
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl 2-(6-bicyclo[3.1.1]hepta-1,3-dienylmethoxyamino)-4-methyl-3-methylidenepent-4-enoate
SMILESC=C(C)C(=C)C(NOCC1C2=CC=CC1C2)C(=O)OCC
InChIInChI=1S/C17H23NO3/c1-5-20-17(19)16(12(4)11(2)3)18-21-10-15-13-7-6-8-14(15)9-13/h6-8,13,15-16,18H,2,4-5,9-10H2,1,3H3
InChIKeyITYDRFDULXOXCE-UHFFFAOYSA-N
XLogP2.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(6-bicyclo[3.1.1]hepta-1,3-dienylmethoxyamino)-4-methyl-3-methylidenepent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-bicyclo[3.1.1]hepta-1,3-dienylmethoxyamino)-4-methyl-3-methylidenepent-4-enoate?
The IUPAC name of ethyl 2-(6-bicyclo[3.1.1]hepta-1,3-dienylmethoxyamino)-4-methyl-3-methylidenepent-4-enoate (CID 89078636) is ethyl 2-(6-bicyclo[3.1.1]hepta-1,3-dienylmethoxyamino)-4-methyl-3-methylidenepent-4-enoate.
What is the SMILES notation for ethyl 2-(6-bicyclo[3.1.1]hepta-1,3-dienylmethoxyamino)-4-methyl-3-methylidenepent-4-enoate?
The canonical SMILES for ethyl 2-(6-bicyclo[3.1.1]hepta-1,3-dienylmethoxyamino)-4-methyl-3-methylidenepent-4-enoate is C=C(C)C(=C)C(NOCC1C2=CC=CC1C2)C(=O)OCC.
What is the InChIKey of ethyl 2-(6-bicyclo[3.1.1]hepta-1,3-dienylmethoxyamino)-4-methyl-3-methylidenepent-4-enoate?
The InChIKey is ITYDRFDULXOXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-20-17(19)16(12(4)11(2)3)18-21-10-15-13-7-6-8-14(15)9-13/h6-8,13,15-16,18H,2,4-5,9-10H2,1,3H3.
What are the key properties of ethyl 2-(6-bicyclo[3.1.1]hepta-1,3-dienylmethoxyamino)-4-methyl-3-methylidenepent-4-enoate?
ethyl 2-(6-bicyclo[3.1.1]hepta-1,3-dienylmethoxyamino)-4-methyl-3-methylidenepent-4-enoate has a molecular weight of 289.38 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-bicyclo[3.1.1]hepta-1,3-dienylmethoxyamino)-4-methyl-3-methylidenepent-4-enoate is sourced from PubChem (CID 89078636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).