furan-2-ylmethyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C20H24O5 — CID 175837302

IUPACfuran-2-ylmethyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)OCc1ccco1
InChIInChI=1S/C20H24O5/c1-13-9-14(2)19(17(10-13)25-15(3)21)20(4,5)11-18(22)24-12-16-7-6-8-23-16/h6-10H,11-12H2,1-5H3
InChIKeyTYPOZOFZILGMJW-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.23
Rot. Bonds6

About furan-2-ylmethyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

furan-2-ylmethyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 175837302) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is furan-2-ylmethyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

Compound Namefuran-2-ylmethyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
PubChem CID175837302
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Namefuran-2-ylmethyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)OCc1ccco1
InChIInChI=1S/C20H24O5/c1-13-9-14(2)19(17(10-13)25-15(3)21)20(4,5)11-18(22)24-12-16-7-6-8-23-16/h6-10H,11-12H2,1-5H3
InChIKeyTYPOZOFZILGMJW-UHFFFAOYSA-N
XLogP4.23
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.23
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

sodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate
CID 140866927
(2-ethynyloxolan-2-yl)methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 175837258
4-(2-aminooxy-4,6-dimethylphenyl)-4-methylpentan-2-one
CID 163410720
3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid
CID 10501488
[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one
CID 156861229
disodium;[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] acetate;dioxido-oxo-sulfanylidene-λ6-sulfane
CID 175147861
[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury
CID 153400800
[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate
CID 171526449
furan-2-ylmethyl 2-methoxyacetate
CID 134852986
2-methylpropyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 176979371
furan-2-ylmethyl 2-acetylsulfanylacetate
CID 139696753
2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid
CID 142512620

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The IUPAC name of furan-2-ylmethyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (CID 175837302) is furan-2-ylmethyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.
What is the SMILES notation for furan-2-ylmethyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The canonical SMILES for furan-2-ylmethyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is CC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)OCc1ccco1.
What is the InChIKey of furan-2-ylmethyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The InChIKey is TYPOZOFZILGMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-13-9-14(2)19(17(10-13)25-15(3)21)20(4,5)11-18(22)24-12-16-7-6-8-23-16/h6-10H,11-12H2,1-5H3.
What are the key properties of furan-2-ylmethyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
furan-2-ylmethyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 344.41 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 175837302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).