(4S)-4-amino-2,6-dimethylhept-1-en-3-one

C9H17NO — CID 78358443

IUPAC(4S)-4-amino-2,6-dimethylhept-1-en-3-one
SMILESC=C(C)C(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C9H17NO/c1-6(2)5-8(10)9(11)7(3)4/h6,8H,3,5,10H2,1-2,4H3/t8-/m0/s1
InChIKeyVTYUAKMRSWBWST-QMMMGPOBSA-N
MW155.24 g/mol
LogP1.50
Rot. Bonds4

About (4S)-4-amino-2,6-dimethylhept-1-en-3-one

(4S)-4-amino-2,6-dimethylhept-1-en-3-one (PubChem CID 78358443) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (4S)-4-amino-2,6-dimethylhept-1-en-3-one.

Molecular Properties

Compound Name(4S)-4-amino-2,6-dimethylhept-1-en-3-one
PubChem CID78358443
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(4S)-4-amino-2,6-dimethylhept-1-en-3-one
SMILESC=C(C)C(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C9H17NO/c1-6(2)5-8(10)9(11)7(3)4/h6,8H,3,5,10H2,1-2,4H3/t8-/m0/s1
InChIKeyVTYUAKMRSWBWST-QMMMGPOBSA-N
XLogP1.50
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,8-Diamino-2-methyloct-1-en-3-one
CID 87243554
(3S)-3-amino-2-methyl-5-methylidenenonan-4-one;hydrochloride
CID 87812199
(3S)-3-amino-2-methyl-5-methylidenenonan-4-one
CID 87812200
3-Amino-2-methyl-5-methylidenenonan-4-one;hydrochloride
CID 87812202
3-Amino-2-methyl-5-methylidenenonan-4-one
CID 87812203
4-Amino-2,6-dimethylhept-1-en-3-one
CID 88247765
(4R)-4-amino-2,10-dimethyl-6-methylideneundecan-5-one
CID 88972149
4-Amino-2,4-dimethylhept-1-en-3-one
CID 88989754
(3S)-3-amino-2,5-dimethylocta-5,6,7-trien-4-one
CID 89000911
(5S)-5-amino-3,6-dimethylhepta-1,2-dien-4-one
CID 89321267
(5S)-5-amino-2,6-dimethyloct-1-en-4-one
CID 89386562
5-Amino-5-cyclohexyl-3-methylidenepentan-2-one
CID 89708564

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-2,6-dimethylhept-1-en-3-one?
The IUPAC name of (4S)-4-amino-2,6-dimethylhept-1-en-3-one (CID 78358443) is (4S)-4-amino-2,6-dimethylhept-1-en-3-one.
What is the SMILES notation for (4S)-4-amino-2,6-dimethylhept-1-en-3-one?
The canonical SMILES for (4S)-4-amino-2,6-dimethylhept-1-en-3-one is C=C(C)C(=O)[C@@H](N)CC(C)C.
What is the InChIKey of (4S)-4-amino-2,6-dimethylhept-1-en-3-one?
The InChIKey is VTYUAKMRSWBWST-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO/c1-6(2)5-8(10)9(11)7(3)4/h6,8H,3,5,10H2,1-2,4H3/t8-/m0/s1.
What are the key properties of (4S)-4-amino-2,6-dimethylhept-1-en-3-one?
(4S)-4-amino-2,6-dimethylhept-1-en-3-one has a molecular weight of 155.24 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-2,6-dimethylhept-1-en-3-one is sourced from PubChem (CID 78358443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).