5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione

C22H38O3 — CID 3760153

IUPAC5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione
SMILESCCCCCCCCCCCCCC(=O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C22H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(23)21-19(24)16-22(2,3)17-20(21)25/h21H,4-17H2,1-3H3
InChIKeyGSGKWCVMKOZJNE-UHFFFAOYSA-N
MW350.54 g/mol
LogP5.83
Rot. Bonds13

About 5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione

5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione (PubChem CID 3760153) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is 5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione
PubChem CID3760153
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione
SMILESCCCCCCCCCCCCCC(=O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C22H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(23)21-19(24)16-22(2,3)17-20(21)25/h21H,4-17H2,1-3H3
InChIKeyGSGKWCVMKOZJNE-UHFFFAOYSA-N
XLogP5.83
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate
CID 6431773
3-nonanoyloxolane-2,4-dione
CID 91582235
2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 3850145
2-butanoylcyclopentane-1,3-dione
CID 18504539
1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione
CID 72720952
2-butanimidoyl-5,5-dimethylcyclohexane-1,3-dione
CID 7307931
2-tridecanoylcyclopentan-1-one
CID 59066894
(2R)-2-butanoyl-4,4-dichloro-5,5-dimethylcyclohexane-1,3-dione
CID 98389785
trans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione
CID 98392613
3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-3H-furan-2-one
CID 21145938
4-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexane-1,3-dione
CID 14216465
2-(C-ethyl-N-propylcarbonimidoyl)-5,5-dimethylcyclohexane-1,3-dione
CID 7431725

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione (CID 3760153) is 5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione is CCCCCCCCCCCCCC(=O)C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione?
The InChIKey is GSGKWCVMKOZJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(23)21-19(24)16-22(2,3)17-20(21)25/h21H,4-17H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione?
5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione has a molecular weight of 350.54 g/mol, XLogP of 5.83, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione is sourced from PubChem (CID 3760153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).