3-anilino-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one;oxalic acid

C21H29NO5 — CID 52997829

IUPAC3-anilino-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one;oxalic acid
SMILESCC1=CCCC(C)(C)C1C(=O)CC(C)Nc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H27NO.C2H2O4/c1-14-9-8-12-19(3,4)18(14)17(21)13-15(2)20-16-10-6-5-7-11-16;3-1(4)2(5)6/h5-7,9-11,15,18,20H,8,12-13H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyHLYXJCIZZVLYGD-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.98
Rot. Bonds5

About 3-anilino-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one;oxalic acid

3-anilino-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one;oxalic acid (PubChem CID 52997829) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-anilino-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one;oxalic acid.

Molecular Properties

Compound Name3-anilino-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one;oxalic acid
PubChem CID52997829
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name3-anilino-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one;oxalic acid
SMILESCC1=CCCC(C)(C)C1C(=O)CC(C)Nc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H27NO.C2H2O4/c1-14-9-8-12-19(3,4)18(14)17(21)13-15(2)20-16-10-6-5-7-11-16;3-1(4)2(5)6/h5-7,9-11,15,18,20H,8,12-13H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyHLYXJCIZZVLYGD-UHFFFAOYSA-N
XLogP3.98
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-anilino-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one;oxalic acid with MolForge

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Launch Full Analysis

Related Compounds

[[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]thiourea
CID 4289432
(3S)-3-anilino-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one
CID 42564400
2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride
CID 14042479
methyl (3R)-3-anilinobutanoate
CID 11333008
5-anilinohexan-3-one
CID 10397682
(E)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-one
CID 134872489
(3S)-3-anilinobutanoic acid;(4R)-4-methyloxetan-2-one
CID 158430583
4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
CID 11042032
1-phenyl-3-[(Z)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]urea
CID 40539368
1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethylideneoxidanium
CID 76764090
tert-butyl N-(3-anilinobutanoyl)carbamate
CID 11608842
ethyl (3S)-3-anilinopentanoate
CID 101375253

Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one;oxalic acid?
The IUPAC name of 3-anilino-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one;oxalic acid (CID 52997829) is 3-anilino-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one;oxalic acid.
What is the SMILES notation for 3-anilino-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one;oxalic acid?
The canonical SMILES for 3-anilino-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one;oxalic acid is CC1=CCCC(C)(C)C1C(=O)CC(C)Nc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 3-anilino-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one;oxalic acid?
The InChIKey is HLYXJCIZZVLYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO.C2H2O4/c1-14-9-8-12-19(3,4)18(14)17(21)13-15(2)20-16-10-6-5-7-11-16;3-1(4)2(5)6/h5-7,9-11,15,18,20H,8,12-13H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 3-anilino-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one;oxalic acid?
3-anilino-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one;oxalic acid has a molecular weight of 375.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one;oxalic acid is sourced from PubChem (CID 52997829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).