2,2,6,6-tetramethyl-5-propyliminoheptan-3-one

C14H27NO — CID 71356048

IUPAC2,2,6,6-tetramethyl-5-propyliminoheptan-3-one
SMILESCCC/N=C(\CC(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H27NO/c1-8-9-15-11(13(2,3)4)10-12(16)14(5,6)7/h8-10H2,1-7H3/b15-11+
InChIKeyKBITWCHHQNYEAS-RVDMUPIBSA-N
MW225.38 g/mol
LogP3.89
Rot. Bonds4

About 2,2,6,6-tetramethyl-5-propyliminoheptan-3-one

2,2,6,6-tetramethyl-5-propyliminoheptan-3-one (PubChem CID 71356048) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 2,2,6,6-tetramethyl-5-propyliminoheptan-3-one.

Molecular Properties

Compound Name2,2,6,6-tetramethyl-5-propyliminoheptan-3-one
PubChem CID71356048
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name2,2,6,6-tetramethyl-5-propyliminoheptan-3-one
SMILESCCC/N=C(\CC(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H27NO/c1-8-9-15-11(13(2,3)4)10-12(16)14(5,6)7/h8-10H2,1-7H3/b15-11+
InChIKeyKBITWCHHQNYEAS-RVDMUPIBSA-N
XLogP3.89
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5z)-3,3-Dimethyl-5-(methylimino)cyclohexanone
CID 238695
3,3-Dimethyl-5-propyliminocyclohexan-1-one
CID 7309587
5-Ethylimino-3,3-dimethylcyclohexan-1-one
CID 7157416
5-Cyclopropylimino-3,3-dimethylcyclohexan-1-one
CID 8025300
1-(4,4-dimethyl-3,5-dihydro-2H-pyridin-6-yl)propan-1-one
CID 54399934
2-Ethylimino-4,4-dimethylcyclohexan-1-one
CID 56989613
3-Ethylimino-4,4-dimethylcyclohexan-1-one
CID 57031861
5-Hexylimino-3,3-dimethylcyclohexan-1-one
CID 57088225
4,4-Dimethyl-2-methyliminocyclohexan-1-one
CID 57089896
4,4-Dimethyl-2-propyliminocyclohexan-1-one
CID 57156006
4,4-Dimethyl-3-methyliminocyclohexan-1-one
CID 57197434
4,4-Dimethyl-3-propyliminocyclohexan-1-one
CID 57290312

Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethyl-5-propyliminoheptan-3-one?
The IUPAC name of 2,2,6,6-tetramethyl-5-propyliminoheptan-3-one (CID 71356048) is 2,2,6,6-tetramethyl-5-propyliminoheptan-3-one.
What is the SMILES notation for 2,2,6,6-tetramethyl-5-propyliminoheptan-3-one?
The canonical SMILES for 2,2,6,6-tetramethyl-5-propyliminoheptan-3-one is CCC/N=C(\CC(=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2,2,6,6-tetramethyl-5-propyliminoheptan-3-one?
The InChIKey is KBITWCHHQNYEAS-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H27NO/c1-8-9-15-11(13(2,3)4)10-12(16)14(5,6)7/h8-10H2,1-7H3/b15-11+.
What are the key properties of 2,2,6,6-tetramethyl-5-propyliminoheptan-3-one?
2,2,6,6-tetramethyl-5-propyliminoheptan-3-one has a molecular weight of 225.38 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethyl-5-propyliminoheptan-3-one is sourced from PubChem (CID 71356048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).