4-(tert-butylamino)-6,6-dimethyl-5-methylideneheptan-2-one

C14H27NO — CID 20806815

IUPAC4-(tert-butylamino)-6,6-dimethyl-5-methylideneheptan-2-one
SMILESC=C(C(CC(C)=O)NC(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H27NO/c1-10(16)9-12(15-14(6,7)8)11(2)13(3,4)5/h12,15H,2,9H2,1,3-8H3
InChIKeyQWFNSCJYDZYIFP-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.32
Rot. Bonds4

About 4-(tert-butylamino)-6,6-dimethyl-5-methylideneheptan-2-one

4-(tert-butylamino)-6,6-dimethyl-5-methylideneheptan-2-one (PubChem CID 20806815) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 4-(tert-butylamino)-6,6-dimethyl-5-methylideneheptan-2-one.

Molecular Properties

Compound Name4-(tert-butylamino)-6,6-dimethyl-5-methylideneheptan-2-one
PubChem CID20806815
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name4-(tert-butylamino)-6,6-dimethyl-5-methylideneheptan-2-one
SMILESC=C(C(CC(C)=O)NC(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H27NO/c1-10(16)9-12(15-14(6,7)8)11(2)13(3,4)5/h12,15H,2,9H2,1,3-8H3
InChIKeyQWFNSCJYDZYIFP-UHFFFAOYSA-N
XLogP3.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-6,6-dimethyl-5-methylideneheptan-2-one?
The IUPAC name of 4-(tert-butylamino)-6,6-dimethyl-5-methylideneheptan-2-one (CID 20806815) is 4-(tert-butylamino)-6,6-dimethyl-5-methylideneheptan-2-one.
What is the SMILES notation for 4-(tert-butylamino)-6,6-dimethyl-5-methylideneheptan-2-one?
The canonical SMILES for 4-(tert-butylamino)-6,6-dimethyl-5-methylideneheptan-2-one is C=C(C(CC(C)=O)NC(C)(C)C)C(C)(C)C.
What is the InChIKey of 4-(tert-butylamino)-6,6-dimethyl-5-methylideneheptan-2-one?
The InChIKey is QWFNSCJYDZYIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-10(16)9-12(15-14(6,7)8)11(2)13(3,4)5/h12,15H,2,9H2,1,3-8H3.
What are the key properties of 4-(tert-butylamino)-6,6-dimethyl-5-methylideneheptan-2-one?
4-(tert-butylamino)-6,6-dimethyl-5-methylideneheptan-2-one has a molecular weight of 225.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-6,6-dimethyl-5-methylideneheptan-2-one is sourced from PubChem (CID 20806815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).