ethyl 2,4-dioxo-6-(2,2,6-trimethylcyclohexyl)hexanoate;ethyl 5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylate;4-(2,2,6-trimethylcyclohexyl)butan-2-one;5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylic acid

C62H104N4O9 — CID 158541389

IUPACethyl 2,4-dioxo-6-(2,2,6-trimethylcyclohexyl)hexanoate;ethyl 5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylate;4-(2,2,6-trimethylcyclohexyl)butan-2-one;5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylic acid
SMILESCC(=O)CCC1C(C)CCCC1(C)C.CC1CCCC(C)(C)C1CCc1cc(C(=O)O)n[nH]1.CCOC(=O)C(=O)CC(=O)CCC1C(C)CCCC1(C)C.CCOC(=O)c1cc(CCC2C(C)CCCC2(C)C)[nH]n1
InChIInChI=1S/C17H28N2O2.C17H28O4.C15H24N2O2.C13H24O/c1-5-21-16(20)15-11-13(18-19-15)8-9-14-12(2)7-6-10-17(14,3)4;1-5-21-16(20)15(19)11-13(18)8-9-14-12(2)7-6-10-17(14,3)4;1-10-5-4-8-15(2,3)12(10)7-6-11-9-13(14(18)19)17-16-11;1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11-12,14H,5-10H2,1-4H3,(H,18,19);12,14H,5-11H2,1-4H3;9-10,12H,4-8H2,1-3H3,(H,16,17)(H,18,19);10,12H,5-9H2,1-4H3
InChIKeyHOOFCEWLPAVQNU-UHFFFAOYSA-N
MW1049.53 g/mol
LogP14.62
Rot. Bonds19

About ethyl 2,4-dioxo-6-(2,2,6-trimethylcyclohexyl)hexanoate;ethyl 5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylate;4-(2,2,6-trimethylcyclohexyl)butan-2-one;5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylic acid

ethyl 2,4-dioxo-6-(2,2,6-trimethylcyclohexyl)hexanoate;ethyl 5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylate;4-(2,2,6-trimethylcyclohexyl)butan-2-one;5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylic acid (PubChem CID 158541389) has the molecular formula C62H104N4O9 and a molecular weight of 1049.53 g/mol. Its IUPAC name is ethyl 2,4-dioxo-6-(2,2,6-trimethylcyclohexyl)hexanoate;ethyl 5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylate;4-(2,2,6-trimethylcyclohexyl)butan-2-one;5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 2,4-dioxo-6-(2,2,6-trimethylcyclohexyl)hexanoate;ethyl 5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylate;4-(2,2,6-trimethylcyclohexyl)butan-2-one;5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylic acid
PubChem CID158541389
Molecular FormulaC62H104N4O9
Molecular Weight1049.53 g/mol
Exact Mass1048.78
IUPAC Nameethyl 2,4-dioxo-6-(2,2,6-trimethylcyclohexyl)hexanoate;ethyl 5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylate;4-(2,2,6-trimethylcyclohexyl)butan-2-one;5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylic acid
SMILESCC(=O)CCC1C(C)CCCC1(C)C.CC1CCCC(C)(C)C1CCc1cc(C(=O)O)n[nH]1.CCOC(=O)C(=O)CC(=O)CCC1C(C)CCCC1(C)C.CCOC(=O)c1cc(CCC2C(C)CCCC2(C)C)[nH]n1
InChIInChI=1S/C17H28N2O2.C17H28O4.C15H24N2O2.C13H24O/c1-5-21-16(20)15-11-13(18-19-15)8-9-14-12(2)7-6-10-17(14,3)4;1-5-21-16(20)15(19)11-13(18)8-9-14-12(2)7-6-10-17(14,3)4;1-10-5-4-8-15(2,3)12(10)7-6-11-9-13(14(18)19)17-16-11;1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11-12,14H,5-10H2,1-4H3,(H,18,19);12,14H,5-11H2,1-4H3;9-10,12H,4-8H2,1-3H3,(H,16,17)(H,18,19);10,12H,5-9H2,1-4H3
InChIKeyHOOFCEWLPAVQNU-UHFFFAOYSA-N
XLogP14.62
TPSA198.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.53
LogP ≤ 514.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2,4-dioxo-6-(2,2,6-trimethylcyclohexyl)hexanoate;ethyl 5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylate;4-(2,2,6-trimethylcyclohexyl)butan-2-one;5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dioxo-6-(2,2,6-trimethylcyclohexyl)hexanoate;ethyl 5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylate;4-(2,2,6-trimethylcyclohexyl)butan-2-one;5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of ethyl 2,4-dioxo-6-(2,2,6-trimethylcyclohexyl)hexanoate;ethyl 5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylate;4-(2,2,6-trimethylcyclohexyl)butan-2-one;5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylic acid (CID 158541389) is ethyl 2,4-dioxo-6-(2,2,6-trimethylcyclohexyl)hexanoate;ethyl 5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylate;4-(2,2,6-trimethylcyclohexyl)butan-2-one;5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for ethyl 2,4-dioxo-6-(2,2,6-trimethylcyclohexyl)hexanoate;ethyl 5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylate;4-(2,2,6-trimethylcyclohexyl)butan-2-one;5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for ethyl 2,4-dioxo-6-(2,2,6-trimethylcyclohexyl)hexanoate;ethyl 5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylate;4-(2,2,6-trimethylcyclohexyl)butan-2-one;5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylic acid is CC(=O)CCC1C(C)CCCC1(C)C.CC1CCCC(C)(C)C1CCc1cc(C(=O)O)n[nH]1.CCOC(=O)C(=O)CC(=O)CCC1C(C)CCCC1(C)C.CCOC(=O)c1cc(CCC2C(C)CCCC2(C)C)[nH]n1.
What is the InChIKey of ethyl 2,4-dioxo-6-(2,2,6-trimethylcyclohexyl)hexanoate;ethyl 5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylate;4-(2,2,6-trimethylcyclohexyl)butan-2-one;5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is HOOFCEWLPAVQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2.C17H28O4.C15H24N2O2.C13H24O/c1-5-21-16(20)15-11-13(18-19-15)8-9-14-12(2)7-6-10-17(14,3)4;1-5-21-16(20)15(19)11-13(18)8-9-14-12(2)7-6-10-17(14,3)4;1-10-5-4-8-15(2,3)12(10)7-6-11-9-13(14(18)19)17-16-11;1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11-12,14H,5-10H2,1-4H3,(H,18,19);12,14H,5-11H2,1-4H3;9-10,12H,4-8H2,1-3H3,(H,16,17)(H,18,19);10,12H,5-9H2,1-4H3.
What are the key properties of ethyl 2,4-dioxo-6-(2,2,6-trimethylcyclohexyl)hexanoate;ethyl 5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylate;4-(2,2,6-trimethylcyclohexyl)butan-2-one;5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylic acid?
ethyl 2,4-dioxo-6-(2,2,6-trimethylcyclohexyl)hexanoate;ethyl 5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylate;4-(2,2,6-trimethylcyclohexyl)butan-2-one;5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 1049.53 g/mol, XLogP of 14.62, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dioxo-6-(2,2,6-trimethylcyclohexyl)hexanoate;ethyl 5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylate;4-(2,2,6-trimethylcyclohexyl)butan-2-one;5-[2-(2,2,6-trimethylcyclohexyl)ethyl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 158541389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).