1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate

C20H36O4 — CID 123956251

IUPAC1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)OCC1COC2(CCCCC2)O1
InChIInChI=1S/C20H36O4/c1-15(2)19(6,14-18(3,4)5)17(21)22-12-16-13-23-20(24-16)10-8-7-9-11-20/h15-16H,7-14H2,1-6H3
InChIKeyCARINAJEACEJGU-UHFFFAOYSA-N
MW340.50 g/mol
LogP4.70
Rot. Bonds5

About 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate

1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate (PubChem CID 123956251) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
PubChem CID123956251
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)OCC1COC2(CCCCC2)O1
InChIInChI=1S/C20H36O4/c1-15(2)19(6,14-18(3,4)5)17(21)22-12-16-13-23-20(24-16)10-8-7-9-11-20/h15-16H,7-14H2,1-6H3
InChIKeyCARINAJEACEJGU-UHFFFAOYSA-N
XLogP4.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The IUPAC name of 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate (CID 123956251) is 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate is CC(C)C(C)(CC(C)(C)C)C(=O)OCC1COC2(CCCCC2)O1.
What is the InChIKey of 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The InChIKey is CARINAJEACEJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-15(2)19(6,14-18(3,4)5)17(21)22-12-16-13-23-20(24-16)10-8-7-9-11-20/h15-16H,7-14H2,1-6H3.
What are the key properties of 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate has a molecular weight of 340.50 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 123956251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).