2-[2-ethoxy-2-(2-methylpropoxy)ethyl]cyclohexane-1,3-dione

C14H24O4 — CID 20534716

IUPAC2-[2-ethoxy-2-(2-methylpropoxy)ethyl]cyclohexane-1,3-dione
SMILESCCOC(CC1C(=O)CCCC1=O)OCC(C)C
InChIInChI=1S/C14H24O4/c1-4-17-14(18-9-10(2)3)8-11-12(15)6-5-7-13(11)16/h10-11,14H,4-9H2,1-3H3
InChIKeyVLZGJAGCVBAVMG-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.35
Rot. Bonds7

About 2-[2-ethoxy-2-(2-methylpropoxy)ethyl]cyclohexane-1,3-dione

2-[2-ethoxy-2-(2-methylpropoxy)ethyl]cyclohexane-1,3-dione (PubChem CID 20534716) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-[2-ethoxy-2-(2-methylpropoxy)ethyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-ethoxy-2-(2-methylpropoxy)ethyl]cyclohexane-1,3-dione
PubChem CID20534716
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name2-[2-ethoxy-2-(2-methylpropoxy)ethyl]cyclohexane-1,3-dione
SMILESCCOC(CC1C(=O)CCCC1=O)OCC(C)C
InChIInChI=1S/C14H24O4/c1-4-17-14(18-9-10(2)3)8-11-12(15)6-5-7-13(11)16/h10-11,14H,4-9H2,1-3H3
InChIKeyVLZGJAGCVBAVMG-UHFFFAOYSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-2-(2-methylpropoxy)ethyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[2-ethoxy-2-(2-methylpropoxy)ethyl]cyclohexane-1,3-dione (CID 20534716) is 2-[2-ethoxy-2-(2-methylpropoxy)ethyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-ethoxy-2-(2-methylpropoxy)ethyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[2-ethoxy-2-(2-methylpropoxy)ethyl]cyclohexane-1,3-dione is CCOC(CC1C(=O)CCCC1=O)OCC(C)C.
What is the InChIKey of 2-[2-ethoxy-2-(2-methylpropoxy)ethyl]cyclohexane-1,3-dione?
The InChIKey is VLZGJAGCVBAVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-17-14(18-9-10(2)3)8-11-12(15)6-5-7-13(11)16/h10-11,14H,4-9H2,1-3H3.
What are the key properties of 2-[2-ethoxy-2-(2-methylpropoxy)ethyl]cyclohexane-1,3-dione?
2-[2-ethoxy-2-(2-methylpropoxy)ethyl]cyclohexane-1,3-dione has a molecular weight of 256.34 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-2-(2-methylpropoxy)ethyl]cyclohexane-1,3-dione is sourced from PubChem (CID 20534716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).