[2-methoxy-4-(4-methyl-1,3-dioxan-2-yl)phenyl] acetate

C14H18O5 — CID 154372128

IUPAC[2-methoxy-4-(4-methyl-1,3-dioxan-2-yl)phenyl] acetate
SMILESCOc1cc(C2OCCC(C)O2)ccc1OC(C)=O
InChIInChI=1S/C14H18O5/c1-9-6-7-17-14(18-9)11-4-5-12(19-10(2)15)13(8-11)16-3/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyPRESXARGMWYIPV-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.44
Rot. Bonds3

About [2-methoxy-4-(4-methyl-1,3-dioxan-2-yl)phenyl] acetate

[2-methoxy-4-(4-methyl-1,3-dioxan-2-yl)phenyl] acetate (PubChem CID 154372128) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is [2-methoxy-4-(4-methyl-1,3-dioxan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-(4-methyl-1,3-dioxan-2-yl)phenyl] acetate
PubChem CID154372128
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name[2-methoxy-4-(4-methyl-1,3-dioxan-2-yl)phenyl] acetate
SMILESCOc1cc(C2OCCC(C)O2)ccc1OC(C)=O
InChIInChI=1S/C14H18O5/c1-9-6-7-17-14(18-9)11-4-5-12(19-10(2)15)13(8-11)16-3/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyPRESXARGMWYIPV-UHFFFAOYSA-N
XLogP2.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.44
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

[2-methoxy-4-[(4R)-2-oxoimidazolidin-4-yl]phenyl] acetate
CID 171252600
[4-(1,3-dioxolan-2-yl)-2-methoxyphenyl] 2-methylpropanoate
CID 170874022
[4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 9498525
[4-[(2R)-azetidin-2-yl]-2-methoxyphenyl] acetate
CID 171197397
[4-[4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 5064558
[2-methoxy-4-[(2R)-piperazin-2-yl]phenyl] acetate;hydrochloride
CID 171194561
[2-methoxy-4-[(2S)-piperidin-2-yl]phenyl] acetate;hydrochloride
CID 171195107
(2S,4R,5S)-2-(3,4-dimethoxyphenyl)-4,5-dimethyl-1,3-dioxane
CID 53392727
[2-acetyloxy-4-[4-(3,4-dimethylphenyl)cyclohexyl]phenyl] acetate
CID 58348902
[2-bromo-4-(1,3-dioxolan-2-yl)-6-methoxyphenyl] acetate
CID 170874264
[4-(2-hydroxypropanoyl)-2-methoxyphenyl] acetate
CID 54123308
(4-chloro-2-methoxyphenyl) acetate
CID 45073631

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(4-methyl-1,3-dioxan-2-yl)phenyl] acetate?
The IUPAC name of [2-methoxy-4-(4-methyl-1,3-dioxan-2-yl)phenyl] acetate (CID 154372128) is [2-methoxy-4-(4-methyl-1,3-dioxan-2-yl)phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-(4-methyl-1,3-dioxan-2-yl)phenyl] acetate?
The canonical SMILES for [2-methoxy-4-(4-methyl-1,3-dioxan-2-yl)phenyl] acetate is COc1cc(C2OCCC(C)O2)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-(4-methyl-1,3-dioxan-2-yl)phenyl] acetate?
The InChIKey is PRESXARGMWYIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-9-6-7-17-14(18-9)11-4-5-12(19-10(2)15)13(8-11)16-3/h4-5,8-9,14H,6-7H2,1-3H3.
What are the key properties of [2-methoxy-4-(4-methyl-1,3-dioxan-2-yl)phenyl] acetate?
[2-methoxy-4-(4-methyl-1,3-dioxan-2-yl)phenyl] acetate has a molecular weight of 266.29 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(4-methyl-1,3-dioxan-2-yl)phenyl] acetate is sourced from PubChem (CID 154372128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).