ethyl 2-(2,2-diethoxycyclohexyl)acetate

C14H26O4 — CID 12803276

IUPACethyl 2-(2,2-diethoxycyclohexyl)acetate
SMILESCCOC(=O)CC1CCCCC1(OCC)OCC
InChIInChI=1S/C14H26O4/c1-4-16-13(15)11-12-9-7-8-10-14(12,17-5-2)18-6-3/h12H,4-11H2,1-3H3
InChIKeyZKMWHVNPJICREU-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.90
Rot. Bonds7

About ethyl 2-(2,2-diethoxycyclohexyl)acetate

ethyl 2-(2,2-diethoxycyclohexyl)acetate (PubChem CID 12803276) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl 2-(2,2-diethoxycyclohexyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,2-diethoxycyclohexyl)acetate
PubChem CID12803276
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Nameethyl 2-(2,2-diethoxycyclohexyl)acetate
SMILESCCOC(=O)CC1CCCCC1(OCC)OCC
InChIInChI=1S/C14H26O4/c1-4-16-13(15)11-12-9-7-8-10-14(12,17-5-2)18-6-3/h12H,4-11H2,1-3H3
InChIKeyZKMWHVNPJICREU-UHFFFAOYSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.90
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

1,2-Diethyl 1,2-cyclohexanedicarboxylate
CID 24990
Ethyl 2-oxocyclohexylacetate
CID 91229
Dipropyl cyclohexane-1,2-dicarboxylate
CID 348849
1,2-Cyclohexanedicarboxylic acid, ethyl methyl ester
CID 11117397
1,2-Cyclohexanedicarboxylic acid, diisopropyl ester
CID 14849275
(1R,2S)-Diethyl cyclohexane-1,2-dicarboxylate
CID 12281255
2-Methylcyclohexyl octanoate
CID 230153
1,4-Dioxaspiro[4.5]decane-6-acetic acid, ethyl ester
CID 567526
Methyl 1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 372311
(A+/-)-trans-cyclohexane-1,2-dicarboxylic acid diethyl ester
CID 11031616
Diethyl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 44629905
1,2-Cyclohexanedicarboxylic acid, isobutyl isopropyl ester
CID 66983160

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-diethoxycyclohexyl)acetate?
The IUPAC name of ethyl 2-(2,2-diethoxycyclohexyl)acetate (CID 12803276) is ethyl 2-(2,2-diethoxycyclohexyl)acetate.
What is the SMILES notation for ethyl 2-(2,2-diethoxycyclohexyl)acetate?
The canonical SMILES for ethyl 2-(2,2-diethoxycyclohexyl)acetate is CCOC(=O)CC1CCCCC1(OCC)OCC.
What is the InChIKey of ethyl 2-(2,2-diethoxycyclohexyl)acetate?
The InChIKey is ZKMWHVNPJICREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-4-16-13(15)11-12-9-7-8-10-14(12,17-5-2)18-6-3/h12H,4-11H2,1-3H3.
What are the key properties of ethyl 2-(2,2-diethoxycyclohexyl)acetate?
ethyl 2-(2,2-diethoxycyclohexyl)acetate has a molecular weight of 258.36 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-diethoxycyclohexyl)acetate is sourced from PubChem (CID 12803276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).