(3R)-3-methyl-4-[2-[[(3S)-3-methyl-4-oxopentan-2-ylidene]amino]ethylimino]pentan-2-one

C14H24N2O2 — CID 92764387

IUPAC(3R)-3-methyl-4-[2-[[(3S)-3-methyl-4-oxopentan-2-ylidene]amino]ethylimino]pentan-2-one
SMILESCC(=O)[C@@H](C)/C(C)=N/CC/N=C(\C)[C@@H](C)C(C)=O
InChIInChI=1S/C14H24N2O2/c1-9(13(5)17)11(3)15-7-8-16-12(4)10(2)14(6)18/h9-10H,7-8H2,1-6H3/b15-11+,16-12+/t9-,10+
InChIKeyAPBXBAKAIRYGNE-XVAMWFJXSA-N
MW252.36 g/mol
LogP2.36
Rot. Bonds7

About (3R)-3-methyl-4-[2-[[(3S)-3-methyl-4-oxopentan-2-ylidene]amino]ethylimino]pentan-2-one

(3R)-3-methyl-4-[2-[[(3S)-3-methyl-4-oxopentan-2-ylidene]amino]ethylimino]pentan-2-one (PubChem CID 92764387) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (3R)-3-methyl-4-[2-[[(3S)-3-methyl-4-oxopentan-2-ylidene]amino]ethylimino]pentan-2-one.

Molecular Properties

Compound Name(3R)-3-methyl-4-[2-[[(3S)-3-methyl-4-oxopentan-2-ylidene]amino]ethylimino]pentan-2-one
PubChem CID92764387
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name(3R)-3-methyl-4-[2-[[(3S)-3-methyl-4-oxopentan-2-ylidene]amino]ethylimino]pentan-2-one
SMILESCC(=O)[C@@H](C)/C(C)=N/CC/N=C(\C)[C@@H](C)C(C)=O
InChIInChI=1S/C14H24N2O2/c1-9(13(5)17)11(3)15-7-8-16-12(4)10(2)14(6)18/h9-10H,7-8H2,1-6H3/b15-11+,16-12+/t9-,10+
InChIKeyAPBXBAKAIRYGNE-XVAMWFJXSA-N
XLogP2.36
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3R)-3-methyl-4-[2-[[(3S)-3-methyl-4-oxopentan-2-ylidene]amino]ethylimino]pentan-2-one with MolForge

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Related Compounds

4-[2-(4-Oxopentan-2-ylideneamino)ethylimino]pentan-2-one
CID 138721
4-[2-(4-Oxopentan-2-ylideneamino)propylimino]pentan-2-one
CID 294413
3-Methyl-4-[2-[(3-methyl-4-oxopentan-2-ylidene)amino]ethylimino]pentan-2-one
CID 333937
[N,N'-ethylene-bis(6-methyl-4-oxoheptan-2-imine)]
CID 100946255
4,6,9-Trimethyl-5,8-diaza-4,8-dodecadiene-2,3,10,11-tetraone
CID 129731668
4-[4-(4-Oxopentan-2-ylideneamino)butylimino]pentan-2-one
CID 227168
3-[2-[(2-Acetyl-3-oxobutylidene)amino]ethyliminomethyl]pentane-2,4-dione
CID 426134
4-(3-Methylbutylimino)pentan-2-one
CID 20512966
3-Methyl-4-methyliminopentan-2-one
CID 20584279
Copper;4-[2-(4-oxopentan-2-ylideneamino)ethylimino]pentan-2-one
CID 24182967
2-Methyl-4-[3-[(4-methyl-3-oxopentan-2-ylidene)amino]propylimino]pentan-3-one
CID 57113753
3-[2-Methyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one
CID 57234369

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[2-[[(3S)-3-methyl-4-oxopentan-2-ylidene]amino]ethylimino]pentan-2-one?
The IUPAC name of (3R)-3-methyl-4-[2-[[(3S)-3-methyl-4-oxopentan-2-ylidene]amino]ethylimino]pentan-2-one (CID 92764387) is (3R)-3-methyl-4-[2-[[(3S)-3-methyl-4-oxopentan-2-ylidene]amino]ethylimino]pentan-2-one.
What is the SMILES notation for (3R)-3-methyl-4-[2-[[(3S)-3-methyl-4-oxopentan-2-ylidene]amino]ethylimino]pentan-2-one?
The canonical SMILES for (3R)-3-methyl-4-[2-[[(3S)-3-methyl-4-oxopentan-2-ylidene]amino]ethylimino]pentan-2-one is CC(=O)[C@@H](C)/C(C)=N/CC/N=C(\C)[C@@H](C)C(C)=O.
What is the InChIKey of (3R)-3-methyl-4-[2-[[(3S)-3-methyl-4-oxopentan-2-ylidene]amino]ethylimino]pentan-2-one?
The InChIKey is APBXBAKAIRYGNE-XVAMWFJXSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-9(13(5)17)11(3)15-7-8-16-12(4)10(2)14(6)18/h9-10H,7-8H2,1-6H3/b15-11+,16-12+/t9-,10+.
What are the key properties of (3R)-3-methyl-4-[2-[[(3S)-3-methyl-4-oxopentan-2-ylidene]amino]ethylimino]pentan-2-one?
(3R)-3-methyl-4-[2-[[(3S)-3-methyl-4-oxopentan-2-ylidene]amino]ethylimino]pentan-2-one has a molecular weight of 252.36 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-[2-[[(3S)-3-methyl-4-oxopentan-2-ylidene]amino]ethylimino]pentan-2-one is sourced from PubChem (CID 92764387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).