methyl 3-[1-(cyclohexyliminomethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate

C19H31NO2 — CID 23391667

IUPACmethyl 3-[1-(cyclohexyliminomethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate
SMILESCOC(=O)CCC1(/C=N/C2CCCCC2)CC=C(C)CC1C
InChIInChI=1S/C19H31NO2/c1-15-9-11-19(16(2)13-15,12-10-18(21)22-3)14-20-17-7-5-4-6-8-17/h9,14,16-17H,4-8,10-13H2,1-3H3/b20-14+
InChIKeyJZFFHAGRJNXIAT-XSFVSMFZSA-N
MW305.46 g/mol
LogP4.71
Rot. Bonds5

About methyl 3-[1-(cyclohexyliminomethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate

methyl 3-[1-(cyclohexyliminomethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate (PubChem CID 23391667) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is methyl 3-[1-(cyclohexyliminomethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(cyclohexyliminomethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate
PubChem CID23391667
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Namemethyl 3-[1-(cyclohexyliminomethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate
SMILESCOC(=O)CCC1(/C=N/C2CCCCC2)CC=C(C)CC1C
InChIInChI=1S/C19H31NO2/c1-15-9-11-19(16(2)13-15,12-10-18(21)22-3)14-20-17-7-5-4-6-8-17/h9,14,16-17H,4-8,10-13H2,1-3H3/b20-14+
InChIKeyJZFFHAGRJNXIAT-XSFVSMFZSA-N
XLogP4.71
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(cyclohexyliminomethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate?
The IUPAC name of methyl 3-[1-(cyclohexyliminomethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate (CID 23391667) is methyl 3-[1-(cyclohexyliminomethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate.
What is the SMILES notation for methyl 3-[1-(cyclohexyliminomethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate?
The canonical SMILES for methyl 3-[1-(cyclohexyliminomethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate is COC(=O)CCC1(/C=N/C2CCCCC2)CC=C(C)CC1C.
What is the InChIKey of methyl 3-[1-(cyclohexyliminomethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate?
The InChIKey is JZFFHAGRJNXIAT-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H31NO2/c1-15-9-11-19(16(2)13-15,12-10-18(21)22-3)14-20-17-7-5-4-6-8-17/h9,14,16-17H,4-8,10-13H2,1-3H3/b20-14+.
What are the key properties of methyl 3-[1-(cyclohexyliminomethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate?
methyl 3-[1-(cyclohexyliminomethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate has a molecular weight of 305.46 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(cyclohexyliminomethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate is sourced from PubChem (CID 23391667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).