[(1S,3R)-3-ethyl-2,2-dimethylcyclobutyl]methyl-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]azanium

C18H30NO2+ — CID 7307628

IUPAC[(1S,3R)-3-ethyl-2,2-dimethylcyclobutyl]methyl-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]azanium
SMILESCC[C@@H]1C[C@H](C/[NH+]=C/C2=C(O)CC(C)(C)CC2=O)C1(C)C
InChIInChI=1S/C18H29NO2/c1-6-12-7-13(18(12,4)5)10-19-11-14-15(20)8-17(2,3)9-16(14)21/h11-13,20H,6-10H2,1-5H3/p+1/b19-11+/t12-,13-/m1/s1
InChIKeySZLTUCZUTPSCKF-IVRQAFDKSA-O
MW292.44 g/mol
LogP2.41
Rot. Bonds4

About [(1S,3R)-3-ethyl-2,2-dimethylcyclobutyl]methyl-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]azanium

[(1S,3R)-3-ethyl-2,2-dimethylcyclobutyl]methyl-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]azanium (PubChem CID 7307628) has the molecular formula C18H30NO2+ and a molecular weight of 292.44 g/mol. Its IUPAC name is [(1S,3R)-3-ethyl-2,2-dimethylcyclobutyl]methyl-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]azanium.

Molecular Properties

Compound Name[(1S,3R)-3-ethyl-2,2-dimethylcyclobutyl]methyl-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]azanium
PubChem CID7307628
Molecular FormulaC18H30NO2+
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name[(1S,3R)-3-ethyl-2,2-dimethylcyclobutyl]methyl-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]azanium
SMILESCC[C@@H]1C[C@H](C/[NH+]=C/C2=C(O)CC(C)(C)CC2=O)C1(C)C
InChIInChI=1S/C18H29NO2/c1-6-12-7-13(18(12,4)5)10-19-11-14-15(20)8-17(2,3)9-16(14)21/h11-13,20H,6-10H2,1-5H3/p+1/b19-11+/t12-,13-/m1/s1
InChIKeySZLTUCZUTPSCKF-IVRQAFDKSA-O
XLogP2.41
TPSA51.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135410672
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 3970046
2,4-diethyl-1,1-dimethylcyclobutane;methane
CID 156895183
2-(cyclopentyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135530987
(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid
CID 136765091
3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 170908195
2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione
CID 6919993
2-[[(2E,4Z)-6-bromohexa-2,4-dien-3-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137203918
3-hydroxy-5,5-dimethyl-2-(piperidin-1-ium-4-ylmethyliminomethyl)cyclohex-2-en-1-one
CID 135475030
2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135457773
(2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid
CID 136707678
3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135492765

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-ethyl-2,2-dimethylcyclobutyl]methyl-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]azanium?
The IUPAC name of [(1S,3R)-3-ethyl-2,2-dimethylcyclobutyl]methyl-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]azanium (CID 7307628) is [(1S,3R)-3-ethyl-2,2-dimethylcyclobutyl]methyl-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]azanium.
What is the SMILES notation for [(1S,3R)-3-ethyl-2,2-dimethylcyclobutyl]methyl-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]azanium?
The canonical SMILES for [(1S,3R)-3-ethyl-2,2-dimethylcyclobutyl]methyl-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]azanium is CC[C@@H]1C[C@H](C/[NH+]=C/C2=C(O)CC(C)(C)CC2=O)C1(C)C.
What is the InChIKey of [(1S,3R)-3-ethyl-2,2-dimethylcyclobutyl]methyl-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]azanium?
The InChIKey is SZLTUCZUTPSCKF-IVRQAFDKSA-O. The full InChI is InChI=1S/C18H29NO2/c1-6-12-7-13(18(12,4)5)10-19-11-14-15(20)8-17(2,3)9-16(14)21/h11-13,20H,6-10H2,1-5H3/p+1/b19-11+/t12-,13-/m1/s1.
What are the key properties of [(1S,3R)-3-ethyl-2,2-dimethylcyclobutyl]methyl-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]azanium?
[(1S,3R)-3-ethyl-2,2-dimethylcyclobutyl]methyl-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]azanium has a molecular weight of 292.44 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-ethyl-2,2-dimethylcyclobutyl]methyl-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]azanium is sourced from PubChem (CID 7307628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).