5,5-dimethyl-2-[(Z)-3-(4-methylanilino)prop-2-enoyl]cyclohexane-1,3-dione

C18H21NO3 — CID 5389028

IUPAC5,5-dimethyl-2-[(Z)-3-(4-methylanilino)prop-2-enoyl]cyclohexane-1,3-dione
SMILESCc1ccc(N/C=C\C(=O)C2C(=O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C18H21NO3/c1-12-4-6-13(7-5-12)19-9-8-14(20)17-15(21)10-18(2,3)11-16(17)22/h4-9,17,19H,10-11H2,1-3H3/b9-8-
InChIKeyWLZFCGHZFXJZHX-HJWRWDBZSA-N
MW299.37 g/mol
LogP3.06
Rot. Bonds4

About 5,5-dimethyl-2-[(Z)-3-(4-methylanilino)prop-2-enoyl]cyclohexane-1,3-dione

5,5-dimethyl-2-[(Z)-3-(4-methylanilino)prop-2-enoyl]cyclohexane-1,3-dione (PubChem CID 5389028) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(Z)-3-(4-methylanilino)prop-2-enoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-[(Z)-3-(4-methylanilino)prop-2-enoyl]cyclohexane-1,3-dione
PubChem CID5389028
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name5,5-dimethyl-2-[(Z)-3-(4-methylanilino)prop-2-enoyl]cyclohexane-1,3-dione
SMILESCc1ccc(N/C=C\C(=O)C2C(=O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C18H21NO3/c1-12-4-6-13(7-5-12)19-9-8-14(20)17-15(21)10-18(2,3)11-16(17)22/h4-9,17,19H,10-11H2,1-3H3/b9-8-
InChIKeyWLZFCGHZFXJZHX-HJWRWDBZSA-N
XLogP3.06
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-Acetylphenyl)amino]-1-phenyl-1-propanone
CID 877491
3-[(3,4-Dimethylphenyl)imino]-1-(4-methylphenyl)-1-propen-1-ol
CID 5285370
(E)-3-(3,4-dimethylanilino)-1-phenylprop-2-en-1-one
CID 2290919
1-(4-Methylphenyl)-2-[(4-methylphenyl)amino]ethan-1-one
CID 3544398
5,5-Dimethyl-3-(4-propan-2-ylanilino)cyclohex-2-en-1-one
CID 975395
5-(4-(Dimethylamino)phenyl)-1,3-cyclohexanedione
CID 730117
1-(4-Methylphenyl)-3-[(4-methylphenyl)amino]-2-propen-1-one
CID 2267437
3-[(3-Acetylphenyl)amino]-1-(4-methylphenyl)-2-propen-1-one
CID 5731322
(E)-5,5-dimethyl-2-(3-(phenethylamino)acryloyl)cyclohexane-1,3-dione
CID 6063866
N-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)phenyl]acetamide
CID 44143991
6-ethyl-3-(3-methylpentanoyl)-1H-quinolin-4-one
CID 44561075
6-ethyl-3-(4-methylpentanoyl)-1H-quinolin-4-one
CID 44561076

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(Z)-3-(4-methylanilino)prop-2-enoyl]cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-[(Z)-3-(4-methylanilino)prop-2-enoyl]cyclohexane-1,3-dione (CID 5389028) is 5,5-dimethyl-2-[(Z)-3-(4-methylanilino)prop-2-enoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-[(Z)-3-(4-methylanilino)prop-2-enoyl]cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-[(Z)-3-(4-methylanilino)prop-2-enoyl]cyclohexane-1,3-dione is Cc1ccc(N/C=C\C(=O)C2C(=O)CC(C)(C)CC2=O)cc1.
What is the InChIKey of 5,5-dimethyl-2-[(Z)-3-(4-methylanilino)prop-2-enoyl]cyclohexane-1,3-dione?
The InChIKey is WLZFCGHZFXJZHX-HJWRWDBZSA-N. The full InChI is InChI=1S/C18H21NO3/c1-12-4-6-13(7-5-12)19-9-8-14(20)17-15(21)10-18(2,3)11-16(17)22/h4-9,17,19H,10-11H2,1-3H3/b9-8-.
What are the key properties of 5,5-dimethyl-2-[(Z)-3-(4-methylanilino)prop-2-enoyl]cyclohexane-1,3-dione?
5,5-dimethyl-2-[(Z)-3-(4-methylanilino)prop-2-enoyl]cyclohexane-1,3-dione has a molecular weight of 299.37 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(Z)-3-(4-methylanilino)prop-2-enoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 5389028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).