[4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate

C16H30O4 — CID 58040859

IUPAC[4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate
SMILESCCOC(C)OC1CCC(OC(=O)C(C)(C)CC)CC1
InChIInChI=1S/C16H30O4/c1-6-16(4,5)15(17)20-14-10-8-13(9-11-14)19-12(3)18-7-2/h12-14H,6-11H2,1-5H3
InChIKeyOCJQDPNIAIDDMO-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.68
Rot. Bonds7

About [4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate

[4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate (PubChem CID 58040859) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is [4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate
PubChem CID58040859
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name[4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate
SMILESCCOC(C)OC1CCC(OC(=O)C(C)(C)CC)CC1
InChIInChI=1S/C16H30O4/c1-6-16(4,5)15(17)20-14-10-8-13(9-11-14)19-12(3)18-7-2/h12-14H,6-11H2,1-5H3
InChIKeyOCJQDPNIAIDDMO-UHFFFAOYSA-N
XLogP3.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methane;piperidin-4-yl 2,2-dimethylbutanoate
CID 158089373
(4-cyanocyclohexyl) 2,2-dimethylbutanoate
CID 58030563
[4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2,2-dimethylbutanoate
CID 59837076
[4-(ethylsulfonylamino)cyclohexyl] 2,2-dimethylbutanoate
CID 118346143
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
(2-cyclopropyloxy-2-oxoethyl) 2,2-dimethylbutanoate
CID 118132262
[4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate
CID 167379758
(1,2,6-trimethylpiperidin-4-yl) 2,2-dimethylbutanoate
CID 58545307
[4-(2-methylprop-2-enoylamino)cyclohexyl] 2,2-dimethylbutanoate
CID 58715983
1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate
CID 158773472
1-cyclohexyloxyethyl 2-ethyl-2-methylbutanoate
CID 176856964
cyclohexyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
CID 161130899

Frequently Asked Questions

What is the IUPAC name of [4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate (CID 58040859) is [4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate is CCOC(C)OC1CCC(OC(=O)C(C)(C)CC)CC1.
What is the InChIKey of [4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate?
The InChIKey is OCJQDPNIAIDDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-6-16(4,5)15(17)20-14-10-8-13(9-11-14)19-12(3)18-7-2/h12-14H,6-11H2,1-5H3.
What are the key properties of [4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate?
[4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 286.41 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58040859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).