3-methyl-3-(2-phenylethoxy)-1,2-dioxaspiro[4.5]decane

C17H24O3 — CID 52938478

IUPAC3-methyl-3-(2-phenylethoxy)-1,2-dioxaspiro[4.5]decane
SMILESCC1(OCCc2ccccc2)CC2(CCCCC2)OO1
InChIInChI=1S/C17H24O3/c1-16(18-13-10-15-8-4-2-5-9-15)14-17(20-19-16)11-6-3-7-12-17/h2,4-5,8-9H,3,6-7,10-14H2,1H3
InChIKeyMKIGJQRLOMFVHX-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.02
Rot. Bonds4

About 3-methyl-3-(2-phenylethoxy)-1,2-dioxaspiro[4.5]decane

3-methyl-3-(2-phenylethoxy)-1,2-dioxaspiro[4.5]decane (PubChem CID 52938478) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-methyl-3-(2-phenylethoxy)-1,2-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name3-methyl-3-(2-phenylethoxy)-1,2-dioxaspiro[4.5]decane
PubChem CID52938478
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name3-methyl-3-(2-phenylethoxy)-1,2-dioxaspiro[4.5]decane
SMILESCC1(OCCc2ccccc2)CC2(CCCCC2)OO1
InChIInChI=1S/C17H24O3/c1-16(18-13-10-15-8-4-2-5-9-15)14-17(20-19-16)11-6-3-7-12-17/h2,4-5,8-9H,3,6-7,10-14H2,1H3
InChIKeyMKIGJQRLOMFVHX-UHFFFAOYSA-N
XLogP4.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2-phenylethoxy)-1,2-dioxaspiro[4.5]decane?
The IUPAC name of 3-methyl-3-(2-phenylethoxy)-1,2-dioxaspiro[4.5]decane (CID 52938478) is 3-methyl-3-(2-phenylethoxy)-1,2-dioxaspiro[4.5]decane.
What is the SMILES notation for 3-methyl-3-(2-phenylethoxy)-1,2-dioxaspiro[4.5]decane?
The canonical SMILES for 3-methyl-3-(2-phenylethoxy)-1,2-dioxaspiro[4.5]decane is CC1(OCCc2ccccc2)CC2(CCCCC2)OO1.
What is the InChIKey of 3-methyl-3-(2-phenylethoxy)-1,2-dioxaspiro[4.5]decane?
The InChIKey is MKIGJQRLOMFVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-16(18-13-10-15-8-4-2-5-9-15)14-17(20-19-16)11-6-3-7-12-17/h2,4-5,8-9H,3,6-7,10-14H2,1H3.
What are the key properties of 3-methyl-3-(2-phenylethoxy)-1,2-dioxaspiro[4.5]decane?
3-methyl-3-(2-phenylethoxy)-1,2-dioxaspiro[4.5]decane has a molecular weight of 276.38 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2-phenylethoxy)-1,2-dioxaspiro[4.5]decane is sourced from PubChem (CID 52938478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).