4-[2-[(3,5-dimethylphenyl)methoxy]ethyl]-1,3-dioxol-2-one

C14H16O4 — CID 176683064

IUPAC4-[2-[(3,5-dimethylphenyl)methoxy]ethyl]-1,3-dioxol-2-one
SMILESCc1cc(C)cc(COCCc2coc(=O)o2)c1
InChIInChI=1S/C14H16O4/c1-10-5-11(2)7-12(6-10)8-16-4-3-13-9-17-14(15)18-13/h5-7,9H,3-4,8H2,1-2H3
InChIKeyZHCUDQHSUZWEPC-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.61
Rot. Bonds5

About 4-[2-[(3,5-dimethylphenyl)methoxy]ethyl]-1,3-dioxol-2-one

4-[2-[(3,5-dimethylphenyl)methoxy]ethyl]-1,3-dioxol-2-one (PubChem CID 176683064) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-[2-[(3,5-dimethylphenyl)methoxy]ethyl]-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-[2-[(3,5-dimethylphenyl)methoxy]ethyl]-1,3-dioxol-2-one
PubChem CID176683064
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name4-[2-[(3,5-dimethylphenyl)methoxy]ethyl]-1,3-dioxol-2-one
SMILESCc1cc(C)cc(COCCc2coc(=O)o2)c1
InChIInChI=1S/C14H16O4/c1-10-5-11(2)7-12(6-10)8-16-4-3-13-9-17-14(15)18-13/h5-7,9H,3-4,8H2,1-2H3
InChIKeyZHCUDQHSUZWEPC-UHFFFAOYSA-N
XLogP2.61
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,5-dimethylphenyl)methoxy]ethyl]-1,3-dioxol-2-one?
The IUPAC name of 4-[2-[(3,5-dimethylphenyl)methoxy]ethyl]-1,3-dioxol-2-one (CID 176683064) is 4-[2-[(3,5-dimethylphenyl)methoxy]ethyl]-1,3-dioxol-2-one.
What is the SMILES notation for 4-[2-[(3,5-dimethylphenyl)methoxy]ethyl]-1,3-dioxol-2-one?
The canonical SMILES for 4-[2-[(3,5-dimethylphenyl)methoxy]ethyl]-1,3-dioxol-2-one is Cc1cc(C)cc(COCCc2coc(=O)o2)c1.
What is the InChIKey of 4-[2-[(3,5-dimethylphenyl)methoxy]ethyl]-1,3-dioxol-2-one?
The InChIKey is ZHCUDQHSUZWEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-10-5-11(2)7-12(6-10)8-16-4-3-13-9-17-14(15)18-13/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 4-[2-[(3,5-dimethylphenyl)methoxy]ethyl]-1,3-dioxol-2-one?
4-[2-[(3,5-dimethylphenyl)methoxy]ethyl]-1,3-dioxol-2-one has a molecular weight of 248.28 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,5-dimethylphenyl)methoxy]ethyl]-1,3-dioxol-2-one is sourced from PubChem (CID 176683064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).