3-acetyloxybutan-2-yl 4-(5-butyl-1,3-dioxan-2-yl)benzoate

C21H30O6 — CID 54118062

IUPAC3-acetyloxybutan-2-yl 4-(5-butyl-1,3-dioxan-2-yl)benzoate
SMILESCCCCC1COC(c2ccc(C(=O)OC(C)C(C)OC(C)=O)cc2)OC1
InChIInChI=1S/C21H30O6/c1-5-6-7-17-12-24-21(25-13-17)19-10-8-18(9-11-19)20(23)27-15(3)14(2)26-16(4)22/h8-11,14-15,17,21H,5-7,12-13H2,1-4H3
InChIKeyNLSTWCYYWSPOSP-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.04
Rot. Bonds8

About 3-acetyloxybutan-2-yl 4-(5-butyl-1,3-dioxan-2-yl)benzoate

3-acetyloxybutan-2-yl 4-(5-butyl-1,3-dioxan-2-yl)benzoate (PubChem CID 54118062) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-acetyloxybutan-2-yl 4-(5-butyl-1,3-dioxan-2-yl)benzoate.

Molecular Properties

Compound Name3-acetyloxybutan-2-yl 4-(5-butyl-1,3-dioxan-2-yl)benzoate
PubChem CID54118062
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name3-acetyloxybutan-2-yl 4-(5-butyl-1,3-dioxan-2-yl)benzoate
SMILESCCCCC1COC(c2ccc(C(=O)OC(C)C(C)OC(C)=O)cc2)OC1
InChIInChI=1S/C21H30O6/c1-5-6-7-17-12-24-21(25-13-17)19-10-8-18(9-11-19)20(23)27-15(3)14(2)26-16(4)22/h8-11,14-15,17,21H,5-7,12-13H2,1-4H3
InChIKeyNLSTWCYYWSPOSP-UHFFFAOYSA-N
XLogP4.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-acetyloxybutan-2-yl 4-(5-butyl-1,3-dioxan-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride
CID 14745755
[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate
CID 57136920
[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate
CID 67900951
1-(2-phenyl-1,3-dioxan-5-yl)propan-2-yl benzoate
CID 19884220
3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate
CID 18606933
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 19738699
5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 19436142
1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate
CID 67808515
(4-prop-2-enoylphenyl) 4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]benzoate
CID 59695759

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxybutan-2-yl 4-(5-butyl-1,3-dioxan-2-yl)benzoate?
The IUPAC name of 3-acetyloxybutan-2-yl 4-(5-butyl-1,3-dioxan-2-yl)benzoate (CID 54118062) is 3-acetyloxybutan-2-yl 4-(5-butyl-1,3-dioxan-2-yl)benzoate.
What is the SMILES notation for 3-acetyloxybutan-2-yl 4-(5-butyl-1,3-dioxan-2-yl)benzoate?
The canonical SMILES for 3-acetyloxybutan-2-yl 4-(5-butyl-1,3-dioxan-2-yl)benzoate is CCCCC1COC(c2ccc(C(=O)OC(C)C(C)OC(C)=O)cc2)OC1.
What is the InChIKey of 3-acetyloxybutan-2-yl 4-(5-butyl-1,3-dioxan-2-yl)benzoate?
The InChIKey is NLSTWCYYWSPOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6/c1-5-6-7-17-12-24-21(25-13-17)19-10-8-18(9-11-19)20(23)27-15(3)14(2)26-16(4)22/h8-11,14-15,17,21H,5-7,12-13H2,1-4H3.
What are the key properties of 3-acetyloxybutan-2-yl 4-(5-butyl-1,3-dioxan-2-yl)benzoate?
3-acetyloxybutan-2-yl 4-(5-butyl-1,3-dioxan-2-yl)benzoate has a molecular weight of 378.47 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxybutan-2-yl 4-(5-butyl-1,3-dioxan-2-yl)benzoate is sourced from PubChem (CID 54118062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).