1-(2-ethylperoxyethyl)-4,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3-dihydronaphthalen-1-ol

C20H30O5 — CID 54135927

IUPAC1-(2-ethylperoxyethyl)-4,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3-dihydronaphthalen-1-ol
SMILESCCOOCCC1(O)CCC(C)(C)c2cc(C3(C)OCCO3)ccc21
InChIInChI=1S/C20H30O5/c1-5-24-25-11-10-20(21)9-8-18(2,3)17-14-15(6-7-16(17)20)19(4)22-12-13-23-19/h6-7,14,21H,5,8-13H2,1-4H3
InChIKeyNXRPVDZMDABGQA-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.52
Rot. Bonds6

About 1-(2-ethylperoxyethyl)-4,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3-dihydronaphthalen-1-ol

1-(2-ethylperoxyethyl)-4,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3-dihydronaphthalen-1-ol (PubChem CID 54135927) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-(2-ethylperoxyethyl)-4,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3-dihydronaphthalen-1-ol.

Molecular Properties

Compound Name1-(2-ethylperoxyethyl)-4,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3-dihydronaphthalen-1-ol
PubChem CID54135927
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name1-(2-ethylperoxyethyl)-4,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3-dihydronaphthalen-1-ol
SMILESCCOOCCC1(O)CCC(C)(C)c2cc(C3(C)OCCO3)ccc21
InChIInChI=1S/C20H30O5/c1-5-24-25-11-10-20(21)9-8-18(2,3)17-14-15(6-7-16(17)20)19(4)22-12-13-23-19/h6-7,14,21H,5,8-13H2,1-4H3
InChIKeyNXRPVDZMDABGQA-UHFFFAOYSA-N
XLogP3.52
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylperoxyethyl)-4,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3-dihydronaphthalen-1-ol?
The IUPAC name of 1-(2-ethylperoxyethyl)-4,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3-dihydronaphthalen-1-ol (CID 54135927) is 1-(2-ethylperoxyethyl)-4,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3-dihydronaphthalen-1-ol.
What is the SMILES notation for 1-(2-ethylperoxyethyl)-4,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3-dihydronaphthalen-1-ol?
The canonical SMILES for 1-(2-ethylperoxyethyl)-4,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3-dihydronaphthalen-1-ol is CCOOCCC1(O)CCC(C)(C)c2cc(C3(C)OCCO3)ccc21.
What is the InChIKey of 1-(2-ethylperoxyethyl)-4,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3-dihydronaphthalen-1-ol?
The InChIKey is NXRPVDZMDABGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-5-24-25-11-10-20(21)9-8-18(2,3)17-14-15(6-7-16(17)20)19(4)22-12-13-23-19/h6-7,14,21H,5,8-13H2,1-4H3.
What are the key properties of 1-(2-ethylperoxyethyl)-4,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3-dihydronaphthalen-1-ol?
1-(2-ethylperoxyethyl)-4,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3-dihydronaphthalen-1-ol has a molecular weight of 350.46 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylperoxyethyl)-4,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3-dihydronaphthalen-1-ol is sourced from PubChem (CID 54135927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).