bis[2-methyl-1-(5-methyl-2-oxo-1,3-dioxan-5-yl)propyl] carbonate

C19H30O9 — CID 66985688

IUPACbis[2-methyl-1-(5-methyl-2-oxo-1,3-dioxan-5-yl)propyl] carbonate
SMILESCC(C)C(OC(=O)OC(C(C)C)C1(C)COC(=O)OC1)C1(C)COC(=O)OC1
InChIInChI=1S/C19H30O9/c1-11(2)13(18(5)7-23-15(20)24-8-18)27-17(22)28-14(12(3)4)19(6)9-25-16(21)26-10-19/h11-14H,7-10H2,1-6H3
InChIKeySYOYOFKHUVXCNZ-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.54
Rot. Bonds6

About bis[2-methyl-1-(5-methyl-2-oxo-1,3-dioxan-5-yl)propyl] carbonate

bis[2-methyl-1-(5-methyl-2-oxo-1,3-dioxan-5-yl)propyl] carbonate (PubChem CID 66985688) has the molecular formula C19H30O9 and a molecular weight of 402.44 g/mol. Its IUPAC name is bis[2-methyl-1-(5-methyl-2-oxo-1,3-dioxan-5-yl)propyl] carbonate.

Molecular Properties

Compound Namebis[2-methyl-1-(5-methyl-2-oxo-1,3-dioxan-5-yl)propyl] carbonate
PubChem CID66985688
Molecular FormulaC19H30O9
Molecular Weight402.44 g/mol
Exact Mass402.19
IUPAC Namebis[2-methyl-1-(5-methyl-2-oxo-1,3-dioxan-5-yl)propyl] carbonate
SMILESCC(C)C(OC(=O)OC(C(C)C)C1(C)COC(=O)OC1)C1(C)COC(=O)OC1
InChIInChI=1S/C19H30O9/c1-11(2)13(18(5)7-23-15(20)24-8-18)27-17(22)28-14(12(3)4)19(6)9-25-16(21)26-10-19/h11-14H,7-10H2,1-6H3
InChIKeySYOYOFKHUVXCNZ-UHFFFAOYSA-N
XLogP3.54
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-methyl-1-(5-methyl-2-oxo-1,3-dioxan-5-yl)propyl] carbonate?
The IUPAC name of bis[2-methyl-1-(5-methyl-2-oxo-1,3-dioxan-5-yl)propyl] carbonate (CID 66985688) is bis[2-methyl-1-(5-methyl-2-oxo-1,3-dioxan-5-yl)propyl] carbonate.
What is the SMILES notation for bis[2-methyl-1-(5-methyl-2-oxo-1,3-dioxan-5-yl)propyl] carbonate?
The canonical SMILES for bis[2-methyl-1-(5-methyl-2-oxo-1,3-dioxan-5-yl)propyl] carbonate is CC(C)C(OC(=O)OC(C(C)C)C1(C)COC(=O)OC1)C1(C)COC(=O)OC1.
What is the InChIKey of bis[2-methyl-1-(5-methyl-2-oxo-1,3-dioxan-5-yl)propyl] carbonate?
The InChIKey is SYOYOFKHUVXCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O9/c1-11(2)13(18(5)7-23-15(20)24-8-18)27-17(22)28-14(12(3)4)19(6)9-25-16(21)26-10-19/h11-14H,7-10H2,1-6H3.
What are the key properties of bis[2-methyl-1-(5-methyl-2-oxo-1,3-dioxan-5-yl)propyl] carbonate?
bis[2-methyl-1-(5-methyl-2-oxo-1,3-dioxan-5-yl)propyl] carbonate has a molecular weight of 402.44 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-methyl-1-(5-methyl-2-oxo-1,3-dioxan-5-yl)propyl] carbonate is sourced from PubChem (CID 66985688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).