ethane;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]methyl]cyclohexyl] 2-ethylbutanoate

C23H44O6 — CID 143493142

IUPACethane;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]methyl]cyclohexyl] 2-ethylbutanoate
SMILESC=C(C)C(=O)OCCOC(O)C1CCCCC1OC(=O)C(CC)CC.CC.CC
InChIInChI=1S/C19H32O6.2C2H6/c1-5-14(6-2)18(21)25-16-10-8-7-9-15(16)19(22)24-12-11-23-17(20)13(3)4;2*1-2/h14-16,19,22H,3,5-12H2,1-2,4H3;2*1-2H3
InChIKeyLIQXXZOCTDIOQZ-UHFFFAOYSA-N
MW416.60 g/mol
LogP5.03
Rot. Bonds10

About ethane;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]methyl]cyclohexyl] 2-ethylbutanoate

ethane;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]methyl]cyclohexyl] 2-ethylbutanoate (PubChem CID 143493142) has the molecular formula C23H44O6 and a molecular weight of 416.60 g/mol. Its IUPAC name is ethane;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]methyl]cyclohexyl] 2-ethylbutanoate.

Molecular Properties

Compound Nameethane;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]methyl]cyclohexyl] 2-ethylbutanoate
PubChem CID143493142
Molecular FormulaC23H44O6
Molecular Weight416.60 g/mol
Exact Mass416.31
IUPAC Nameethane;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]methyl]cyclohexyl] 2-ethylbutanoate
SMILESC=C(C)C(=O)OCCOC(O)C1CCCCC1OC(=O)C(CC)CC.CC.CC
InChIInChI=1S/C19H32O6.2C2H6/c1-5-14(6-2)18(21)25-16-10-8-7-9-15(16)19(22)24-12-11-23-17(20)13(3)4;2*1-2/h14-16,19,22H,3,5-12H2,1-2,4H3;2*1-2H3
InChIKeyLIQXXZOCTDIOQZ-UHFFFAOYSA-N
XLogP5.03
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]methyl]cyclohexyl] 2-ethylbutanoate?
The IUPAC name of ethane;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]methyl]cyclohexyl] 2-ethylbutanoate (CID 143493142) is ethane;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]methyl]cyclohexyl] 2-ethylbutanoate.
What is the SMILES notation for ethane;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]methyl]cyclohexyl] 2-ethylbutanoate?
The canonical SMILES for ethane;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]methyl]cyclohexyl] 2-ethylbutanoate is C=C(C)C(=O)OCCOC(O)C1CCCCC1OC(=O)C(CC)CC.CC.CC.
What is the InChIKey of ethane;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]methyl]cyclohexyl] 2-ethylbutanoate?
The InChIKey is LIQXXZOCTDIOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O6.2C2H6/c1-5-14(6-2)18(21)25-16-10-8-7-9-15(16)19(22)24-12-11-23-17(20)13(3)4;2*1-2/h14-16,19,22H,3,5-12H2,1-2,4H3;2*1-2H3.
What are the key properties of ethane;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]methyl]cyclohexyl] 2-ethylbutanoate?
ethane;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]methyl]cyclohexyl] 2-ethylbutanoate has a molecular weight of 416.60 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]methyl]cyclohexyl] 2-ethylbutanoate is sourced from PubChem (CID 143493142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).