2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane

C13H18O3 — CID 66834871

IUPAC2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane
SMILESCc1ccc(OCC2COC(C)(C)O2)cc1
InChIInChI=1S/C13H18O3/c1-10-4-6-11(7-5-10)14-8-12-9-15-13(2,3)16-12/h4-7,12H,8-9H2,1-3H3
InChIKeyDNHKWAFAFVWTQP-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.53
Rot. Bonds3

About 2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane

2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane (PubChem CID 66834871) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane.

Molecular Properties

Compound Name2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane
PubChem CID66834871
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane
SMILESCc1ccc(OCC2COC(C)(C)O2)cc1
InChIInChI=1S/C13H18O3/c1-10-4-6-11(7-5-10)14-8-12-9-15-13(2,3)16-12/h4-7,12H,8-9H2,1-3H3
InChIKeyDNHKWAFAFVWTQP-UHFFFAOYSA-N
XLogP2.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane?
The IUPAC name of 2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane (CID 66834871) is 2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane.
What is the SMILES notation for 2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane?
The canonical SMILES for 2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane is Cc1ccc(OCC2COC(C)(C)O2)cc1.
What is the InChIKey of 2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane?
The InChIKey is DNHKWAFAFVWTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-10-4-6-11(7-5-10)14-8-12-9-15-13(2,3)16-12/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane?
2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane has a molecular weight of 222.28 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane is sourced from PubChem (CID 66834871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).