4-(tert-butylamino)-2,2,6-trimethylhept-6-en-3-one

C14H27NO — CID 20750289

IUPAC4-(tert-butylamino)-2,2,6-trimethylhept-6-en-3-one
SMILESC=C(C)CC(NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C14H27NO/c1-10(2)9-11(15-14(6,7)8)12(16)13(3,4)5/h11,15H,1,9H2,2-8H3
InChIKeyLTPSZHPKKRCTOI-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.32
Rot. Bonds4

About 4-(tert-butylamino)-2,2,6-trimethylhept-6-en-3-one

4-(tert-butylamino)-2,2,6-trimethylhept-6-en-3-one (PubChem CID 20750289) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 4-(tert-butylamino)-2,2,6-trimethylhept-6-en-3-one.

Molecular Properties

Compound Name4-(tert-butylamino)-2,2,6-trimethylhept-6-en-3-one
PubChem CID20750289
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name4-(tert-butylamino)-2,2,6-trimethylhept-6-en-3-one
SMILESC=C(C)CC(NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C14H27NO/c1-10(2)9-11(15-14(6,7)8)12(16)13(3,4)5/h11,15H,1,9H2,2-8H3
InChIKeyLTPSZHPKKRCTOI-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)-2,2,6-trimethylhept-6-en-3-one?
The IUPAC name of 4-(tert-butylamino)-2,2,6-trimethylhept-6-en-3-one (CID 20750289) is 4-(tert-butylamino)-2,2,6-trimethylhept-6-en-3-one.
What is the SMILES notation for 4-(tert-butylamino)-2,2,6-trimethylhept-6-en-3-one?
The canonical SMILES for 4-(tert-butylamino)-2,2,6-trimethylhept-6-en-3-one is C=C(C)CC(NC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 4-(tert-butylamino)-2,2,6-trimethylhept-6-en-3-one?
The InChIKey is LTPSZHPKKRCTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-10(2)9-11(15-14(6,7)8)12(16)13(3,4)5/h11,15H,1,9H2,2-8H3.
What are the key properties of 4-(tert-butylamino)-2,2,6-trimethylhept-6-en-3-one?
4-(tert-butylamino)-2,2,6-trimethylhept-6-en-3-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)-2,2,6-trimethylhept-6-en-3-one is sourced from PubChem (CID 20750289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).