(3R)-3-ethyl-6-(2-methylpropyl)-5-propan-2-yliminocyclooctan-1-one

C17H31NO — CID 70840239

IUPAC(3R)-3-ethyl-6-(2-methylpropyl)-5-propan-2-yliminocyclooctan-1-one
SMILESCC[C@H]1CC(=O)CCC(CC(C)C)/C(=N/C(C)C)C1
InChIInChI=1S/C17H31NO/c1-6-14-10-16(19)8-7-15(9-12(2)3)17(11-14)18-13(4)5/h12-15H,6-11H2,1-5H3/b18-17+/t14-,15?/m0/s1
InChIKeyCTJUVRDUYOFJKI-JTORLUQHSA-N
MW265.44 g/mol
LogP4.67
Rot. Bonds4

About (3R)-3-ethyl-6-(2-methylpropyl)-5-propan-2-yliminocyclooctan-1-one

(3R)-3-ethyl-6-(2-methylpropyl)-5-propan-2-yliminocyclooctan-1-one (PubChem CID 70840239) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is (3R)-3-ethyl-6-(2-methylpropyl)-5-propan-2-yliminocyclooctan-1-one.

Molecular Properties

Compound Name(3R)-3-ethyl-6-(2-methylpropyl)-5-propan-2-yliminocyclooctan-1-one
PubChem CID70840239
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name(3R)-3-ethyl-6-(2-methylpropyl)-5-propan-2-yliminocyclooctan-1-one
SMILESCC[C@H]1CC(=O)CCC(CC(C)C)/C(=N/C(C)C)C1
InChIInChI=1S/C17H31NO/c1-6-14-10-16(19)8-7-15(9-12(2)3)17(11-14)18-13(4)5/h12-15H,6-11H2,1-5H3/b18-17+/t14-,15?/m0/s1
InChIKeyCTJUVRDUYOFJKI-JTORLUQHSA-N
XLogP4.67
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-6-(2-methylpropyl)-5-propan-2-yliminocyclooctan-1-one?
The IUPAC name of (3R)-3-ethyl-6-(2-methylpropyl)-5-propan-2-yliminocyclooctan-1-one (CID 70840239) is (3R)-3-ethyl-6-(2-methylpropyl)-5-propan-2-yliminocyclooctan-1-one.
What is the SMILES notation for (3R)-3-ethyl-6-(2-methylpropyl)-5-propan-2-yliminocyclooctan-1-one?
The canonical SMILES for (3R)-3-ethyl-6-(2-methylpropyl)-5-propan-2-yliminocyclooctan-1-one is CC[C@H]1CC(=O)CCC(CC(C)C)/C(=N/C(C)C)C1.
What is the InChIKey of (3R)-3-ethyl-6-(2-methylpropyl)-5-propan-2-yliminocyclooctan-1-one?
The InChIKey is CTJUVRDUYOFJKI-JTORLUQHSA-N. The full InChI is InChI=1S/C17H31NO/c1-6-14-10-16(19)8-7-15(9-12(2)3)17(11-14)18-13(4)5/h12-15H,6-11H2,1-5H3/b18-17+/t14-,15?/m0/s1.
What are the key properties of (3R)-3-ethyl-6-(2-methylpropyl)-5-propan-2-yliminocyclooctan-1-one?
(3R)-3-ethyl-6-(2-methylpropyl)-5-propan-2-yliminocyclooctan-1-one has a molecular weight of 265.44 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-6-(2-methylpropyl)-5-propan-2-yliminocyclooctan-1-one is sourced from PubChem (CID 70840239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).