2-[(4,5-dimethoxycyclohexa-1,3-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C17H23NO4 — CID 137203858

About 2-[(4,5-dimethoxycyclohexa-1,3-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[(4,5-dimethoxycyclohexa-1,3-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 137203858) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-[(4,5-dimethoxycyclohexa-1,3-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 2-[(4,5-dimethoxycyclohexa-1,3-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
• PubChem CID: 137203858
• Molecular Formula: C17H23NO4
• Molecular Weight: 305.37 g/mol
• Exact Mass: 305.16
• IUPAC Name: 2-[(4,5-dimethoxycyclohexa-1,3-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
• SMILES: COC1=CC=C(/N=C/C2=C(O)CC(C)(C)CC2=O)CC1OC
• InChI: InChI=1S/C17H23NO4/c1-17(2)8-13(19)12(14(20)9-17)10-18-11-5-6-15(21-3)16(7-11)22-4/h5-6,10,16,19H,7-9H2,1-4H3/b18-10+
• InChIKey: DIZATLMUOGXTKH-VCHYOVAHSA-N
• XLogP: 3.09
• TPSA: 68.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.37
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethoxycyclohexa-1,3-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?

The IUPAC name of 2-[(4,5-dimethoxycyclohexa-1,3-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 137203858) is 2-[(4,5-dimethoxycyclohexa-1,3-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

What is the SMILES notation for 2-[(4,5-dimethoxycyclohexa-1,3-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?

The canonical SMILES for 2-[(4,5-dimethoxycyclohexa-1,3-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is COC1=CC=C(/N=C/C2=C(O)CC(C)(C)CC2=O)CC1OC.

What is the InChIKey of 2-[(4,5-dimethoxycyclohexa-1,3-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?

The InChIKey is DIZATLMUOGXTKH-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2)8-13(19)12(14(20)9-17)10-18-11-5-6-15(21-3)16(7-11)22-4/h5-6,10,16,19H,7-9H2,1-4H3/b18-10+.

What are the key properties of 2-[(4,5-dimethoxycyclohexa-1,3-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?

2-[(4,5-dimethoxycyclohexa-1,3-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 305.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dimethoxycyclohexa-1,3-dien-1-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 137203858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).