(E)-6-hydroxy-7-methyl-5-(methylamino)-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]undec-9-en-4-one

C19H36N2O3 — CID 58003074

IUPAC(E)-6-hydroxy-7-methyl-5-(methylamino)-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]undec-9-en-4-one
SMILESC/C=C/CC(C)C(O)C(NC)C(=O)CCCN[C@@H](C(C)=O)C(C)C
InChIInChI=1S/C19H36N2O3/c1-7-8-10-14(4)19(24)18(20-6)16(23)11-9-12-21-17(13(2)3)15(5)22/h7-8,13-14,17-21,24H,9-12H2,1-6H3/b8-7+/t14?,17-,18?,19?/m1/s1
InChIKeyANPLFBKKFBAUDP-KHQOBABDSA-N
MW340.51 g/mol
LogP2.09
Rot. Bonds13

About (E)-6-hydroxy-7-methyl-5-(methylamino)-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]undec-9-en-4-one

(E)-6-hydroxy-7-methyl-5-(methylamino)-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]undec-9-en-4-one (PubChem CID 58003074) has the molecular formula C19H36N2O3 and a molecular weight of 340.51 g/mol. Its IUPAC name is (E)-6-hydroxy-7-methyl-5-(methylamino)-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]undec-9-en-4-one.

Molecular Properties

Compound Name(E)-6-hydroxy-7-methyl-5-(methylamino)-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]undec-9-en-4-one
PubChem CID58003074
Molecular FormulaC19H36N2O3
Molecular Weight340.51 g/mol
Exact Mass340.27
IUPAC Name(E)-6-hydroxy-7-methyl-5-(methylamino)-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]undec-9-en-4-one
SMILESC/C=C/CC(C)C(O)C(NC)C(=O)CCCN[C@@H](C(C)=O)C(C)C
InChIInChI=1S/C19H36N2O3/c1-7-8-10-14(4)19(24)18(20-6)16(23)11-9-12-21-17(13(2)3)15(5)22/h7-8,13-14,17-21,24H,9-12H2,1-6H3/b8-7+/t14?,17-,18?,19?/m1/s1
InChIKeyANPLFBKKFBAUDP-KHQOBABDSA-N
XLogP2.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-hydroxy-7-methyl-5-(methylamino)-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]undec-9-en-4-one?
The IUPAC name of (E)-6-hydroxy-7-methyl-5-(methylamino)-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]undec-9-en-4-one (CID 58003074) is (E)-6-hydroxy-7-methyl-5-(methylamino)-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]undec-9-en-4-one.
What is the SMILES notation for (E)-6-hydroxy-7-methyl-5-(methylamino)-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]undec-9-en-4-one?
The canonical SMILES for (E)-6-hydroxy-7-methyl-5-(methylamino)-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]undec-9-en-4-one is C/C=C/CC(C)C(O)C(NC)C(=O)CCCN[C@@H](C(C)=O)C(C)C.
What is the InChIKey of (E)-6-hydroxy-7-methyl-5-(methylamino)-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]undec-9-en-4-one?
The InChIKey is ANPLFBKKFBAUDP-KHQOBABDSA-N. The full InChI is InChI=1S/C19H36N2O3/c1-7-8-10-14(4)19(24)18(20-6)16(23)11-9-12-21-17(13(2)3)15(5)22/h7-8,13-14,17-21,24H,9-12H2,1-6H3/b8-7+/t14?,17-,18?,19?/m1/s1.
What are the key properties of (E)-6-hydroxy-7-methyl-5-(methylamino)-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]undec-9-en-4-one?
(E)-6-hydroxy-7-methyl-5-(methylamino)-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]undec-9-en-4-one has a molecular weight of 340.51 g/mol, XLogP of 2.09, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-hydroxy-7-methyl-5-(methylamino)-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]undec-9-en-4-one is sourced from PubChem (CID 58003074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).