4-[(1R,2R)-2-(4-oxopentan-2-ylideneamino)cyclohexyl]iminopentan-2-one

C16H26N2O2 — CID 102025416

IUPAC4-[(1R,2R)-2-(4-oxopentan-2-ylideneamino)cyclohexyl]iminopentan-2-one
SMILESCC(=O)C/C(C)=N/[C@@H]1CCCC[C@H]1/N=C(\C)CC(C)=O
InChIInChI=1S/C16H26N2O2/c1-11(9-13(3)19)17-15-7-5-6-8-16(15)18-12(2)10-14(4)20/h15-16H,5-10H2,1-4H3/b17-11+,18-12+/t15-,16-/m1/s1
InChIKeyOIOGOZGHXVULNH-WLNUUSRZSA-N
MW278.40 g/mol
LogP3.18
Rot. Bonds6

About 4-[(1R,2R)-2-(4-oxopentan-2-ylideneamino)cyclohexyl]iminopentan-2-one

4-[(1R,2R)-2-(4-oxopentan-2-ylideneamino)cyclohexyl]iminopentan-2-one (PubChem CID 102025416) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-[(1R,2R)-2-(4-oxopentan-2-ylideneamino)cyclohexyl]iminopentan-2-one.

Molecular Properties

Compound Name4-[(1R,2R)-2-(4-oxopentan-2-ylideneamino)cyclohexyl]iminopentan-2-one
PubChem CID102025416
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name4-[(1R,2R)-2-(4-oxopentan-2-ylideneamino)cyclohexyl]iminopentan-2-one
SMILESCC(=O)C/C(C)=N/[C@@H]1CCCC[C@H]1/N=C(\C)CC(C)=O
InChIInChI=1S/C16H26N2O2/c1-11(9-13(3)19)17-15-7-5-6-8-16(15)18-12(2)10-14(4)20/h15-16H,5-10H2,1-4H3/b17-11+,18-12+/t15-,16-/m1/s1
InChIKeyOIOGOZGHXVULNH-WLNUUSRZSA-N
XLogP3.18
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-Oxopentan-2-ylideneamino)cyclohexyl]iminopentan-2-one
CID 91414954
4-(Cyclohexylimino)pentan-2-one
CID 20512965
2-Cyclohexyliminopentan-3-one
CID 141041761
3-Cyclohexyliminobutan-2-one
CID 21795196
4-[(1S,2S)-2-(4-oxopentan-2-ylideneamino)cyclohexyl]iminopentan-2-one
CID 102025417
4-Cyclohexylimino-3-hydroxyiminopentan-2-one
CID 135483297
(4E)-5-cyclohexyl-3-(hydroxyimino)-4-methyl-5-azapent-4-en-2-one
CID 135699326
(3E)-4-cyclohexylimino-3-hydroxyiminopentan-2-one
CID 136694783

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-(4-oxopentan-2-ylideneamino)cyclohexyl]iminopentan-2-one?
The IUPAC name of 4-[(1R,2R)-2-(4-oxopentan-2-ylideneamino)cyclohexyl]iminopentan-2-one (CID 102025416) is 4-[(1R,2R)-2-(4-oxopentan-2-ylideneamino)cyclohexyl]iminopentan-2-one.
What is the SMILES notation for 4-[(1R,2R)-2-(4-oxopentan-2-ylideneamino)cyclohexyl]iminopentan-2-one?
The canonical SMILES for 4-[(1R,2R)-2-(4-oxopentan-2-ylideneamino)cyclohexyl]iminopentan-2-one is CC(=O)C/C(C)=N/[C@@H]1CCCC[C@H]1/N=C(\C)CC(C)=O.
What is the InChIKey of 4-[(1R,2R)-2-(4-oxopentan-2-ylideneamino)cyclohexyl]iminopentan-2-one?
The InChIKey is OIOGOZGHXVULNH-WLNUUSRZSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-11(9-13(3)19)17-15-7-5-6-8-16(15)18-12(2)10-14(4)20/h15-16H,5-10H2,1-4H3/b17-11+,18-12+/t15-,16-/m1/s1.
What are the key properties of 4-[(1R,2R)-2-(4-oxopentan-2-ylideneamino)cyclohexyl]iminopentan-2-one?
4-[(1R,2R)-2-(4-oxopentan-2-ylideneamino)cyclohexyl]iminopentan-2-one has a molecular weight of 278.40 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-(4-oxopentan-2-ylideneamino)cyclohexyl]iminopentan-2-one is sourced from PubChem (CID 102025416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).