(E)-3,5,5-trimethyl-6-(2-methylpropylamino)-6-oxohex-2-enoic acid

C13H23NO3 — CID 174012083

IUPAC(E)-3,5,5-trimethyl-6-(2-methylpropylamino)-6-oxohex-2-enoic acid
SMILESC/C(=C\C(=O)O)CC(C)(C)C(=O)NCC(C)C
InChIInChI=1S/C13H23NO3/c1-9(2)8-14-12(17)13(4,5)7-10(3)6-11(15)16/h6,9H,7-8H2,1-5H3,(H,14,17)(H,15,16)/b10-6+
InChIKeyFGVUHGUNKLQHOU-UXBLZVDNSA-N
MW241.33 g/mol
LogP2.21
Rot. Bonds6

About (E)-3,5,5-trimethyl-6-(2-methylpropylamino)-6-oxohex-2-enoic acid

(E)-3,5,5-trimethyl-6-(2-methylpropylamino)-6-oxohex-2-enoic acid (PubChem CID 174012083) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is (E)-3,5,5-trimethyl-6-(2-methylpropylamino)-6-oxohex-2-enoic acid.

Molecular Properties

Compound Name(E)-3,5,5-trimethyl-6-(2-methylpropylamino)-6-oxohex-2-enoic acid
PubChem CID174012083
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name(E)-3,5,5-trimethyl-6-(2-methylpropylamino)-6-oxohex-2-enoic acid
SMILESC/C(=C\C(=O)O)CC(C)(C)C(=O)NCC(C)C
InChIInChI=1S/C13H23NO3/c1-9(2)8-14-12(17)13(4,5)7-10(3)6-11(15)16/h6,9H,7-8H2,1-5H3,(H,14,17)(H,15,16)/b10-6+
InChIKeyFGVUHGUNKLQHOU-UXBLZVDNSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3,5,5-trimethyl-6-(2-methylpropylamino)-6-oxohex-2-enoic acid?
The IUPAC name of (E)-3,5,5-trimethyl-6-(2-methylpropylamino)-6-oxohex-2-enoic acid (CID 174012083) is (E)-3,5,5-trimethyl-6-(2-methylpropylamino)-6-oxohex-2-enoic acid.
What is the SMILES notation for (E)-3,5,5-trimethyl-6-(2-methylpropylamino)-6-oxohex-2-enoic acid?
The canonical SMILES for (E)-3,5,5-trimethyl-6-(2-methylpropylamino)-6-oxohex-2-enoic acid is C/C(=C\C(=O)O)CC(C)(C)C(=O)NCC(C)C.
What is the InChIKey of (E)-3,5,5-trimethyl-6-(2-methylpropylamino)-6-oxohex-2-enoic acid?
The InChIKey is FGVUHGUNKLQHOU-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9(2)8-14-12(17)13(4,5)7-10(3)6-11(15)16/h6,9H,7-8H2,1-5H3,(H,14,17)(H,15,16)/b10-6+.
What are the key properties of (E)-3,5,5-trimethyl-6-(2-methylpropylamino)-6-oxohex-2-enoic acid?
(E)-3,5,5-trimethyl-6-(2-methylpropylamino)-6-oxohex-2-enoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,5,5-trimethyl-6-(2-methylpropylamino)-6-oxohex-2-enoic acid is sourced from PubChem (CID 174012083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).