3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,4,5-tetramethyl-1,3-dithiolane

C27H52O8S2 — CID 91398494

IUPAC3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,4,5-tetramethyl-1,3-dithiolane
SMILESCC(=O)OC(C)C.CC(=O)OC(C)C(C)OC(C)=O.CC1OC(C)(C)OC1C.CC1SC(C)(C)SC1C
InChIInChI=1S/C8H14O4.C7H14O2.C7H14S2.C5H10O2/c1-5(11-7(3)9)6(2)12-8(4)10;2*1-5-6(2)9-7(3,4)8-5;1-4(2)7-5(3)6/h5-6H,1-4H3;2*5-6H,1-4H3;4H,1-3H3
InChIKeyDVWPLYNZWRWAPT-UHFFFAOYSA-N
MW568.84 g/mol
LogP6.37
Rot. Bonds4

About 3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,4,5-tetramethyl-1,3-dithiolane

3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,4,5-tetramethyl-1,3-dithiolane (PubChem CID 91398494) has the molecular formula C27H52O8S2 and a molecular weight of 568.84 g/mol. Its IUPAC name is 3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,4,5-tetramethyl-1,3-dithiolane.

Molecular Properties

Compound Name3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,4,5-tetramethyl-1,3-dithiolane
PubChem CID91398494
Molecular FormulaC27H52O8S2
Molecular Weight568.84 g/mol
Exact Mass568.31
IUPAC Name3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,4,5-tetramethyl-1,3-dithiolane
SMILESCC(=O)OC(C)C.CC(=O)OC(C)C(C)OC(C)=O.CC1OC(C)(C)OC1C.CC1SC(C)(C)SC1C
InChIInChI=1S/C8H14O4.C7H14O2.C7H14S2.C5H10O2/c1-5(11-7(3)9)6(2)12-8(4)10;2*1-5-6(2)9-7(3,4)8-5;1-4(2)7-5(3)6/h5-6H,1-4H3;2*5-6H,1-4H3;4H,1-3H3
InChIKeyDVWPLYNZWRWAPT-UHFFFAOYSA-N
XLogP6.37
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.84
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(R)-2-[(R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-1,3-oxathiolan-5-one
CID 139076898
4-[3-[2-[2-[2-[3-[(2-Oxo-1,3-dioxolan-4-yl)methoxy]propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propoxymethyl]-1,3-dioxolan-2-one
CID 155926820
2-Ethyl-2-[1-[2-[2-[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]ethylsulfanyl]-3-ethylsulfanylpropoxy]propoxy]-4-methyl-1,3-dioxolane
CID 141395041
2,2-Dimethoxypropane;2,2-dimethyl-1,3-dioxolane;2,2-dimethyl-1,3-dithiolane;methane
CID 157731912
3-Acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane
CID 161442143
4-[3-[2-[2-[3-[(2-Oxo-1,3-dioxolan-4-yl)methoxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxymethyl]-1,3-dioxolan-2-one
CID 155926819

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,4,5-tetramethyl-1,3-dithiolane?
The IUPAC name of 3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,4,5-tetramethyl-1,3-dithiolane (CID 91398494) is 3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,4,5-tetramethyl-1,3-dithiolane.
What is the SMILES notation for 3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,4,5-tetramethyl-1,3-dithiolane?
The canonical SMILES for 3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,4,5-tetramethyl-1,3-dithiolane is CC(=O)OC(C)C.CC(=O)OC(C)C(C)OC(C)=O.CC1OC(C)(C)OC1C.CC1SC(C)(C)SC1C.
What is the InChIKey of 3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,4,5-tetramethyl-1,3-dithiolane?
The InChIKey is DVWPLYNZWRWAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4.C7H14O2.C7H14S2.C5H10O2/c1-5(11-7(3)9)6(2)12-8(4)10;2*1-5-6(2)9-7(3,4)8-5;1-4(2)7-5(3)6/h5-6H,1-4H3;2*5-6H,1-4H3;4H,1-3H3.
What are the key properties of 3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,4,5-tetramethyl-1,3-dithiolane?
3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,4,5-tetramethyl-1,3-dithiolane has a molecular weight of 568.84 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,4,5-tetramethyl-1,3-dithiolane is sourced from PubChem (CID 91398494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).