3,8-dimethyl-3-(2-phenylmethoxyethyl)-1,2-dioxaspiro[4.5]decane

C19H28O3 — CID 44562927

IUPAC3,8-dimethyl-3-(2-phenylmethoxyethyl)-1,2-dioxaspiro[4.5]decane
SMILESCC1CCC2(CC1)CC(C)(CCOCc1ccccc1)OO2
InChIInChI=1S/C19H28O3/c1-16-8-10-19(11-9-16)15-18(2,21-22-19)12-13-20-14-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3
InChIKeyZVVAXGLDDNTAMB-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.65
Rot. Bonds5

About 3,8-dimethyl-3-(2-phenylmethoxyethyl)-1,2-dioxaspiro[4.5]decane

3,8-dimethyl-3-(2-phenylmethoxyethyl)-1,2-dioxaspiro[4.5]decane (PubChem CID 44562927) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 3,8-dimethyl-3-(2-phenylmethoxyethyl)-1,2-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name3,8-dimethyl-3-(2-phenylmethoxyethyl)-1,2-dioxaspiro[4.5]decane
PubChem CID44562927
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name3,8-dimethyl-3-(2-phenylmethoxyethyl)-1,2-dioxaspiro[4.5]decane
SMILESCC1CCC2(CC1)CC(C)(CCOCc1ccccc1)OO2
InChIInChI=1S/C19H28O3/c1-16-8-10-19(11-9-16)15-18(2,21-22-19)12-13-20-14-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3
InChIKeyZVVAXGLDDNTAMB-UHFFFAOYSA-N
XLogP4.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-3-(2-phenylmethoxyethyl)-1,2-dioxaspiro[4.5]decane?
The IUPAC name of 3,8-dimethyl-3-(2-phenylmethoxyethyl)-1,2-dioxaspiro[4.5]decane (CID 44562927) is 3,8-dimethyl-3-(2-phenylmethoxyethyl)-1,2-dioxaspiro[4.5]decane.
What is the SMILES notation for 3,8-dimethyl-3-(2-phenylmethoxyethyl)-1,2-dioxaspiro[4.5]decane?
The canonical SMILES for 3,8-dimethyl-3-(2-phenylmethoxyethyl)-1,2-dioxaspiro[4.5]decane is CC1CCC2(CC1)CC(C)(CCOCc1ccccc1)OO2.
What is the InChIKey of 3,8-dimethyl-3-(2-phenylmethoxyethyl)-1,2-dioxaspiro[4.5]decane?
The InChIKey is ZVVAXGLDDNTAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-16-8-10-19(11-9-16)15-18(2,21-22-19)12-13-20-14-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3.
What are the key properties of 3,8-dimethyl-3-(2-phenylmethoxyethyl)-1,2-dioxaspiro[4.5]decane?
3,8-dimethyl-3-(2-phenylmethoxyethyl)-1,2-dioxaspiro[4.5]decane has a molecular weight of 304.43 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-3-(2-phenylmethoxyethyl)-1,2-dioxaspiro[4.5]decane is sourced from PubChem (CID 44562927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).