(3R)-1-amino-3-methylhex-5-ene-2,4-dione

C7H11NO2 — CID 130198030

IUPAC(3R)-1-amino-3-methylhex-5-ene-2,4-dione
SMILESC=CC(=O)[C@@H](C)C(=O)CN
InChIInChI=1S/C7H11NO2/c1-3-6(9)5(2)7(10)4-8/h3,5H,1,4,8H2,2H3/t5-/m1/s1
InChIKeyVIKHQCMUWQNJKY-RXMQYKEDSA-N
MW141.17 g/mol
LogP-0.09
Rot. Bonds4

About (3R)-1-amino-3-methylhex-5-ene-2,4-dione

(3R)-1-amino-3-methylhex-5-ene-2,4-dione (PubChem CID 130198030) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (3R)-1-amino-3-methylhex-5-ene-2,4-dione.

Molecular Properties

Compound Name(3R)-1-amino-3-methylhex-5-ene-2,4-dione
PubChem CID130198030
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(3R)-1-amino-3-methylhex-5-ene-2,4-dione
SMILESC=CC(=O)[C@@H](C)C(=O)CN
InChIInChI=1S/C7H11NO2/c1-3-6(9)5(2)7(10)4-8/h3,5H,1,4,8H2,2H3/t5-/m1/s1
InChIKeyVIKHQCMUWQNJKY-RXMQYKEDSA-N
XLogP-0.09
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methylhept-1-ene-3,5-dione
CID 12712038
CID 172688738
CID 172688738
1,3-diaminobutan-2-one
CID 18683672
4-methylhex-1-en-3-one
CID 15724302
1-amino-3-fluoro-4-methylpentan-2-one
CID 84648185
5-aminohex-1-en-3-one
CID 116555878
prop-2-enyl 2-methyl-3-oxopentanoate
CID 11805176
N-(1-aminopropan-2-yl)prop-2-enamide;hydrobromide
CID 175039134
1-propan-2-yloxybut-3-en-2-one
CID 105110955
5-hydroxy-4-methylhex-1-en-3-one
CID 174399075
2-methyl-3-oxopent-4-enal
CID 123435726
prop-2-enyl (2S)-3-amino-2-methylpropanoate
CID 59815575

Frequently Asked Questions

What is the IUPAC name of (3R)-1-amino-3-methylhex-5-ene-2,4-dione?
The IUPAC name of (3R)-1-amino-3-methylhex-5-ene-2,4-dione (CID 130198030) is (3R)-1-amino-3-methylhex-5-ene-2,4-dione.
What is the SMILES notation for (3R)-1-amino-3-methylhex-5-ene-2,4-dione?
The canonical SMILES for (3R)-1-amino-3-methylhex-5-ene-2,4-dione is C=CC(=O)[C@@H](C)C(=O)CN.
What is the InChIKey of (3R)-1-amino-3-methylhex-5-ene-2,4-dione?
The InChIKey is VIKHQCMUWQNJKY-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H11NO2/c1-3-6(9)5(2)7(10)4-8/h3,5H,1,4,8H2,2H3/t5-/m1/s1.
What are the key properties of (3R)-1-amino-3-methylhex-5-ene-2,4-dione?
(3R)-1-amino-3-methylhex-5-ene-2,4-dione has a molecular weight of 141.17 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-amino-3-methylhex-5-ene-2,4-dione is sourced from PubChem (CID 130198030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).