diethyl 2-(1-hydroxy-3-methoxycyclohexyl)propanedioate

C14H24O6 — CID 106874291

IUPACdiethyl 2-(1-hydroxy-3-methoxycyclohexyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(O)CCCC(OC)C1
InChIInChI=1S/C14H24O6/c1-4-19-12(15)11(13(16)20-5-2)14(17)8-6-7-10(9-14)18-3/h10-11,17H,4-9H2,1-3H3
InChIKeyDRNHYETWELEUTM-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.05
Rot. Bonds6

About diethyl 2-(1-hydroxy-3-methoxycyclohexyl)propanedioate

diethyl 2-(1-hydroxy-3-methoxycyclohexyl)propanedioate (PubChem CID 106874291) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is diethyl 2-(1-hydroxy-3-methoxycyclohexyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-hydroxy-3-methoxycyclohexyl)propanedioate
PubChem CID106874291
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Namediethyl 2-(1-hydroxy-3-methoxycyclohexyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(O)CCCC(OC)C1
InChIInChI=1S/C14H24O6/c1-4-19-12(15)11(13(16)20-5-2)14(17)8-6-7-10(9-14)18-3/h10-11,17H,4-9H2,1-3H3
InChIKeyDRNHYETWELEUTM-UHFFFAOYSA-N
XLogP1.05
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 diethyl 2-(1-hydroxy-3-methoxycyclohexyl)propanedioate?
The IUPAC name of diethyl 2-(1-hydroxy-3-methoxycyclohexyl)propanedioate (CID 106874291) is diethyl 2-(1-hydroxy-3-methoxycyclohexyl)propanedioate.
What is the SMILES notation for diethyl 2-(1-hydroxy-3-methoxycyclohexyl)propanedioate?
The canonical SMILES for diethyl 2-(1-hydroxy-3-methoxycyclohexyl)propanedioate is CCOC(=O)C(C(=O)OCC)C1(O)CCCC(OC)C1.
What is the InChIKey of diethyl 2-(1-hydroxy-3-methoxycyclohexyl)propanedioate?
The InChIKey is DRNHYETWELEUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-4-19-12(15)11(13(16)20-5-2)14(17)8-6-7-10(9-14)18-3/h10-11,17H,4-9H2,1-3H3.
What are the key properties of diethyl 2-(1-hydroxy-3-methoxycyclohexyl)propanedioate?
diethyl 2-(1-hydroxy-3-methoxycyclohexyl)propanedioate has a molecular weight of 288.34 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-hydroxy-3-methoxycyclohexyl)propanedioate is sourced from PubChem (CID 106874291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).