[4-(1,3-dioxolan-2-yl)-2-methoxyphenyl] 2-methylpropanoate

C14H18O5 — CID 170874022

IUPAC[4-(1,3-dioxolan-2-yl)-2-methoxyphenyl] 2-methylpropanoate
SMILESCOc1cc(C2OCCO2)ccc1OC(=O)C(C)C
InChIInChI=1S/C14H18O5/c1-9(2)13(15)19-11-5-4-10(8-12(11)16-3)14-17-6-7-18-14/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyHOFJUMYWYCSTKI-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.30
Rot. Bonds4

About [4-(1,3-dioxolan-2-yl)-2-methoxyphenyl] 2-methylpropanoate

[4-(1,3-dioxolan-2-yl)-2-methoxyphenyl] 2-methylpropanoate (PubChem CID 170874022) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is [4-(1,3-dioxolan-2-yl)-2-methoxyphenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-(1,3-dioxolan-2-yl)-2-methoxyphenyl] 2-methylpropanoate
PubChem CID170874022
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name[4-(1,3-dioxolan-2-yl)-2-methoxyphenyl] 2-methylpropanoate
SMILESCOc1cc(C2OCCO2)ccc1OC(=O)C(C)C
InChIInChI=1S/C14H18O5/c1-9(2)13(15)19-11-5-4-10(8-12(11)16-3)14-17-6-7-18-14/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyHOFJUMYWYCSTKI-UHFFFAOYSA-N
XLogP2.30
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate
CID 10314944
[2-methoxy-4-(4-methyl-1,3-dioxan-2-yl)phenyl] acetate
CID 154372128
(4-formyl-2-methoxyphenyl) 2-methylpropanoate
CID 539829
(2-methoxyphenyl) 2-methylpropanoate
CID 836904
2-[3,4-bis(2-methylpropoxy)phenyl]-1,3-dioxolane
CID 83950062
2-(3-methoxy-4-phenylphenyl)-1,3-dioxolane
CID 170874319
[4-fluoro-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90032210
(4-methoxynaphthalen-1-yl) 2-methylpropanoate
CID 142734241
[2-bromo-4-(1,3-dioxolan-2-yl)-6-methoxyphenyl] acetate
CID 170874264
[2-methoxy-4-[2-(methylamino)ethyl]phenyl] 2-methylpropanoate
CID 166668428
2-[3-methoxy-4-(3-nitrophenoxy)phenyl]-1,3-dioxolane
CID 141174842
2-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-dioxolane
CID 142891086

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxolan-2-yl)-2-methoxyphenyl] 2-methylpropanoate?
The IUPAC name of [4-(1,3-dioxolan-2-yl)-2-methoxyphenyl] 2-methylpropanoate (CID 170874022) is [4-(1,3-dioxolan-2-yl)-2-methoxyphenyl] 2-methylpropanoate.
What is the SMILES notation for [4-(1,3-dioxolan-2-yl)-2-methoxyphenyl] 2-methylpropanoate?
The canonical SMILES for [4-(1,3-dioxolan-2-yl)-2-methoxyphenyl] 2-methylpropanoate is COc1cc(C2OCCO2)ccc1OC(=O)C(C)C.
What is the InChIKey of [4-(1,3-dioxolan-2-yl)-2-methoxyphenyl] 2-methylpropanoate?
The InChIKey is HOFJUMYWYCSTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-9(2)13(15)19-11-5-4-10(8-12(11)16-3)14-17-6-7-18-14/h4-5,8-9,14H,6-7H2,1-3H3.
What are the key properties of [4-(1,3-dioxolan-2-yl)-2-methoxyphenyl] 2-methylpropanoate?
[4-(1,3-dioxolan-2-yl)-2-methoxyphenyl] 2-methylpropanoate has a molecular weight of 266.29 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxolan-2-yl)-2-methoxyphenyl] 2-methylpropanoate is sourced from PubChem (CID 170874022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).