3-hydroxy-5,5-dimethyl-2-[(2-methylcyclohexyl)iminomethyl]cyclohex-2-en-1-one

C16H25NO2 — CID 135423552

IUPAC3-hydroxy-5,5-dimethyl-2-[(2-methylcyclohexyl)iminomethyl]cyclohex-2-en-1-one
SMILESCC1CCCCC1/N=C/C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C16H25NO2/c1-11-6-4-5-7-13(11)17-10-12-14(18)8-16(2,3)9-15(12)19/h10-11,13,18H,4-9H2,1-3H3/b17-10+
InChIKeyLYFFYFZYWNKPRZ-LICLKQGHSA-N
MW263.38 g/mol
LogP3.84
Rot. Bonds2

About 3-hydroxy-5,5-dimethyl-2-[(2-methylcyclohexyl)iminomethyl]cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-[(2-methylcyclohexyl)iminomethyl]cyclohex-2-en-1-one (PubChem CID 135423552) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-[(2-methylcyclohexyl)iminomethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-[(2-methylcyclohexyl)iminomethyl]cyclohex-2-en-1-one
PubChem CID135423552
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-hydroxy-5,5-dimethyl-2-[(2-methylcyclohexyl)iminomethyl]cyclohex-2-en-1-one
SMILESCC1CCCCC1/N=C/C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C16H25NO2/c1-11-6-4-5-7-13(11)17-10-12-14(18)8-16(2,3)9-15(12)19/h10-11,13,18H,4-9H2,1-3H3/b17-10+
InChIKeyLYFFYFZYWNKPRZ-LICLKQGHSA-N
XLogP3.84
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-[(2-methylcyclohexyl)iminomethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-[(2-methylcyclohexyl)iminomethyl]cyclohex-2-en-1-one (CID 135423552) is 3-hydroxy-5,5-dimethyl-2-[(2-methylcyclohexyl)iminomethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-[(2-methylcyclohexyl)iminomethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-[(2-methylcyclohexyl)iminomethyl]cyclohex-2-en-1-one is CC1CCCCC1/N=C/C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-[(2-methylcyclohexyl)iminomethyl]cyclohex-2-en-1-one?
The InChIKey is LYFFYFZYWNKPRZ-LICLKQGHSA-N. The full InChI is InChI=1S/C16H25NO2/c1-11-6-4-5-7-13(11)17-10-12-14(18)8-16(2,3)9-15(12)19/h10-11,13,18H,4-9H2,1-3H3/b17-10+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-[(2-methylcyclohexyl)iminomethyl]cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-[(2-methylcyclohexyl)iminomethyl]cyclohex-2-en-1-one has a molecular weight of 263.38 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-[(2-methylcyclohexyl)iminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135423552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).