2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanol;ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate

C22H38O7 — CID 165027481

IUPAC2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanol;ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate
SMILESCCOC(=O)CC1CCC2(CC1)OCCO2.OCCC1CCC2(CC1)OCCO2
InChIInChI=1S/C12H20O4.C10H18O3/c1-2-14-11(13)9-10-3-5-12(6-4-10)15-7-8-16-12;11-6-3-9-1-4-10(5-2-9)12-7-8-13-10/h10H,2-9H2,1H3;9,11H,1-8H2
InChIKeyMCUGLCSLNAEXGU-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.17
Rot. Bonds5

About 2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanol;ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate

2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanol;ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate (PubChem CID 165027481) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanol;ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanol;ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate
PubChem CID165027481
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanol;ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate
SMILESCCOC(=O)CC1CCC2(CC1)OCCO2.OCCC1CCC2(CC1)OCCO2
InChIInChI=1S/C12H20O4.C10H18O3/c1-2-14-11(13)9-10-3-5-12(6-4-10)15-7-8-16-12;11-6-3-9-1-4-10(5-2-9)12-7-8-13-10/h10H,2-9H2,1H3;9,11H,1-8H2
InChIKeyMCUGLCSLNAEXGU-UHFFFAOYSA-N
XLogP3.17
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanol;ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanol;ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate (CID 165027481) is 2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanol;ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanol;ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanol;ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate is CCOC(=O)CC1CCC2(CC1)OCCO2.OCCC1CCC2(CC1)OCCO2.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanol;ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate?
The InChIKey is MCUGLCSLNAEXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4.C10H18O3/c1-2-14-11(13)9-10-3-5-12(6-4-10)15-7-8-16-12;11-6-3-9-1-4-10(5-2-9)12-7-8-13-10/h10H,2-9H2,1H3;9,11H,1-8H2.
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanol;ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate?
2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanol;ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate has a molecular weight of 414.54 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanol;ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate is sourced from PubChem (CID 165027481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).