ethane;ethyl 3-[4-(4-methylcyclohexyl)cyclohexyl]-3-oxopropanoate

C20H36O3 — CID 143189050

IUPACethane;ethyl 3-[4-(4-methylcyclohexyl)cyclohexyl]-3-oxopropanoate
SMILESCC.CCOC(=O)CC(=O)C1CCC(C2CCC(C)CC2)CC1
InChIInChI=1S/C18H30O3.C2H6/c1-3-21-18(20)12-17(19)16-10-8-15(9-11-16)14-6-4-13(2)5-7-14;1-2/h13-16H,3-12H2,1-2H3;1-2H3
InChIKeyNTBFICMDMIJQQW-UHFFFAOYSA-N
MW324.51 g/mol
LogP5.17
Rot. Bonds5

About ethane;ethyl 3-[4-(4-methylcyclohexyl)cyclohexyl]-3-oxopropanoate

ethane;ethyl 3-[4-(4-methylcyclohexyl)cyclohexyl]-3-oxopropanoate (PubChem CID 143189050) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is ethane;ethyl 3-[4-(4-methylcyclohexyl)cyclohexyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethane;ethyl 3-[4-(4-methylcyclohexyl)cyclohexyl]-3-oxopropanoate
PubChem CID143189050
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Nameethane;ethyl 3-[4-(4-methylcyclohexyl)cyclohexyl]-3-oxopropanoate
SMILESCC.CCOC(=O)CC(=O)C1CCC(C2CCC(C)CC2)CC1
InChIInChI=1S/C18H30O3.C2H6/c1-3-21-18(20)12-17(19)16-10-8-15(9-11-16)14-6-4-13(2)5-7-14;1-2/h13-16H,3-12H2,1-2H3;1-2H3
InChIKeyNTBFICMDMIJQQW-UHFFFAOYSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-[4-(4-methylcyclohexyl)cyclohexyl]-3-oxopropanoate?
The IUPAC name of ethane;ethyl 3-[4-(4-methylcyclohexyl)cyclohexyl]-3-oxopropanoate (CID 143189050) is ethane;ethyl 3-[4-(4-methylcyclohexyl)cyclohexyl]-3-oxopropanoate.
What is the SMILES notation for ethane;ethyl 3-[4-(4-methylcyclohexyl)cyclohexyl]-3-oxopropanoate?
The canonical SMILES for ethane;ethyl 3-[4-(4-methylcyclohexyl)cyclohexyl]-3-oxopropanoate is CC.CCOC(=O)CC(=O)C1CCC(C2CCC(C)CC2)CC1.
What is the InChIKey of ethane;ethyl 3-[4-(4-methylcyclohexyl)cyclohexyl]-3-oxopropanoate?
The InChIKey is NTBFICMDMIJQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3.C2H6/c1-3-21-18(20)12-17(19)16-10-8-15(9-11-16)14-6-4-13(2)5-7-14;1-2/h13-16H,3-12H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 3-[4-(4-methylcyclohexyl)cyclohexyl]-3-oxopropanoate?
ethane;ethyl 3-[4-(4-methylcyclohexyl)cyclohexyl]-3-oxopropanoate has a molecular weight of 324.51 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-[4-(4-methylcyclohexyl)cyclohexyl]-3-oxopropanoate is sourced from PubChem (CID 143189050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).