(2Z)-3-hydroxy-5,5-dimethyl-2-[(4-methylanilino)methylidene]cyclohexan-1-one

C16H21NO2 — CID 129144463

IUPAC(2Z)-3-hydroxy-5,5-dimethyl-2-[(4-methylanilino)methylidene]cyclohexan-1-one
SMILESCc1ccc(N/C=C2\C(=O)CC(C)(C)CC2O)cc1
InChIInChI=1S/C16H21NO2/c1-11-4-6-12(7-5-11)17-10-13-14(18)8-16(2,3)9-15(13)19/h4-7,10,14,17-18H,8-9H2,1-3H3/b13-10-
InChIKeyZVXYVGPHVPBFFM-RAXLEYEMSA-N
MW259.35 g/mol
LogP3.04
Rot. Bonds2

About (2Z)-3-hydroxy-5,5-dimethyl-2-[(4-methylanilino)methylidene]cyclohexan-1-one

(2Z)-3-hydroxy-5,5-dimethyl-2-[(4-methylanilino)methylidene]cyclohexan-1-one (PubChem CID 129144463) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2Z)-3-hydroxy-5,5-dimethyl-2-[(4-methylanilino)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2Z)-3-hydroxy-5,5-dimethyl-2-[(4-methylanilino)methylidene]cyclohexan-1-one
PubChem CID129144463
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(2Z)-3-hydroxy-5,5-dimethyl-2-[(4-methylanilino)methylidene]cyclohexan-1-one
SMILESCc1ccc(N/C=C2\C(=O)CC(C)(C)CC2O)cc1
InChIInChI=1S/C16H21NO2/c1-11-4-6-12(7-5-11)17-10-13-14(18)8-16(2,3)9-15(13)19/h4-7,10,14,17-18H,8-9H2,1-3H3/b13-10-
InChIKeyZVXYVGPHVPBFFM-RAXLEYEMSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-hydroxy-5,5-dimethyl-2-[(4-methylanilino)methylidene]cyclohexan-1-one?
The IUPAC name of (2Z)-3-hydroxy-5,5-dimethyl-2-[(4-methylanilino)methylidene]cyclohexan-1-one (CID 129144463) is (2Z)-3-hydroxy-5,5-dimethyl-2-[(4-methylanilino)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2Z)-3-hydroxy-5,5-dimethyl-2-[(4-methylanilino)methylidene]cyclohexan-1-one?
The canonical SMILES for (2Z)-3-hydroxy-5,5-dimethyl-2-[(4-methylanilino)methylidene]cyclohexan-1-one is Cc1ccc(N/C=C2\C(=O)CC(C)(C)CC2O)cc1.
What is the InChIKey of (2Z)-3-hydroxy-5,5-dimethyl-2-[(4-methylanilino)methylidene]cyclohexan-1-one?
The InChIKey is ZVXYVGPHVPBFFM-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11-4-6-12(7-5-11)17-10-13-14(18)8-16(2,3)9-15(13)19/h4-7,10,14,17-18H,8-9H2,1-3H3/b13-10-.
What are the key properties of (2Z)-3-hydroxy-5,5-dimethyl-2-[(4-methylanilino)methylidene]cyclohexan-1-one?
(2Z)-3-hydroxy-5,5-dimethyl-2-[(4-methylanilino)methylidene]cyclohexan-1-one has a molecular weight of 259.35 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-hydroxy-5,5-dimethyl-2-[(4-methylanilino)methylidene]cyclohexan-1-one is sourced from PubChem (CID 129144463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).