octanoyl 6-methyl-4-methylidene-3-methyliminocyclohexene-1-carboxylate

C18H27NO3 — CID 123898316

IUPACoctanoyl 6-methyl-4-methylidene-3-methyliminocyclohexene-1-carboxylate
SMILESC=C1CC(C)C(C(=O)OC(=O)CCCCCCC)=C/C1=N\C
InChIInChI=1S/C18H27NO3/c1-5-6-7-8-9-10-17(20)22-18(21)15-12-16(19-4)14(3)11-13(15)2/h12-13H,3,5-11H2,1-2,4H3/b19-16+
InChIKeyUKNJBKZIKNSMDR-KNTRCKAVSA-N
MW305.42 g/mol
LogP4.01
Rot. Bonds7

About octanoyl 6-methyl-4-methylidene-3-methyliminocyclohexene-1-carboxylate

octanoyl 6-methyl-4-methylidene-3-methyliminocyclohexene-1-carboxylate (PubChem CID 123898316) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is octanoyl 6-methyl-4-methylidene-3-methyliminocyclohexene-1-carboxylate.

Molecular Properties

Compound Nameoctanoyl 6-methyl-4-methylidene-3-methyliminocyclohexene-1-carboxylate
PubChem CID123898316
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nameoctanoyl 6-methyl-4-methylidene-3-methyliminocyclohexene-1-carboxylate
SMILESC=C1CC(C)C(C(=O)OC(=O)CCCCCCC)=C/C1=N\C
InChIInChI=1S/C18H27NO3/c1-5-6-7-8-9-10-17(20)22-18(21)15-12-16(19-4)14(3)11-13(15)2/h12-13H,3,5-11H2,1-2,4H3/b19-16+
InChIKeyUKNJBKZIKNSMDR-KNTRCKAVSA-N
XLogP4.01
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octanoyl 6-methyl-4-methylidene-3-methyliminocyclohexene-1-carboxylate?
The IUPAC name of octanoyl 6-methyl-4-methylidene-3-methyliminocyclohexene-1-carboxylate (CID 123898316) is octanoyl 6-methyl-4-methylidene-3-methyliminocyclohexene-1-carboxylate.
What is the SMILES notation for octanoyl 6-methyl-4-methylidene-3-methyliminocyclohexene-1-carboxylate?
The canonical SMILES for octanoyl 6-methyl-4-methylidene-3-methyliminocyclohexene-1-carboxylate is C=C1CC(C)C(C(=O)OC(=O)CCCCCCC)=C/C1=N\C.
What is the InChIKey of octanoyl 6-methyl-4-methylidene-3-methyliminocyclohexene-1-carboxylate?
The InChIKey is UKNJBKZIKNSMDR-KNTRCKAVSA-N. The full InChI is InChI=1S/C18H27NO3/c1-5-6-7-8-9-10-17(20)22-18(21)15-12-16(19-4)14(3)11-13(15)2/h12-13H,3,5-11H2,1-2,4H3/b19-16+.
What are the key properties of octanoyl 6-methyl-4-methylidene-3-methyliminocyclohexene-1-carboxylate?
octanoyl 6-methyl-4-methylidene-3-methyliminocyclohexene-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octanoyl 6-methyl-4-methylidene-3-methyliminocyclohexene-1-carboxylate is sourced from PubChem (CID 123898316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).