methyl 4-[4-(5-methoxy-5-oxopentyl)-5-methyl-1,3-dioxolan-2-yl]-3-methylbutanoate

C16H28O6 — CID 593442

IUPACmethyl 4-[4-(5-methoxy-5-oxopentyl)-5-methyl-1,3-dioxolan-2-yl]-3-methylbutanoate
SMILESCOC(=O)CCCCC1OC(CC(C)CC(=O)OC)OC1C
InChIInChI=1S/C16H28O6/c1-11(9-15(18)20-4)10-16-21-12(2)13(22-16)7-5-6-8-14(17)19-3/h11-13,16H,5-10H2,1-4H3
InChIKeyZKSRSWAPEZNXSR-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.44
Rot. Bonds9

About methyl 4-[4-(5-methoxy-5-oxopentyl)-5-methyl-1,3-dioxolan-2-yl]-3-methylbutanoate

methyl 4-[4-(5-methoxy-5-oxopentyl)-5-methyl-1,3-dioxolan-2-yl]-3-methylbutanoate (PubChem CID 593442) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is methyl 4-[4-(5-methoxy-5-oxopentyl)-5-methyl-1,3-dioxolan-2-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(5-methoxy-5-oxopentyl)-5-methyl-1,3-dioxolan-2-yl]-3-methylbutanoate
PubChem CID593442
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Namemethyl 4-[4-(5-methoxy-5-oxopentyl)-5-methyl-1,3-dioxolan-2-yl]-3-methylbutanoate
SMILESCOC(=O)CCCCC1OC(CC(C)CC(=O)OC)OC1C
InChIInChI=1S/C16H28O6/c1-11(9-15(18)20-4)10-16-21-12(2)13(22-16)7-5-6-8-14(17)19-3/h11-13,16H,5-10H2,1-4H3
InChIKeyZKSRSWAPEZNXSR-UHFFFAOYSA-N
XLogP2.44
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(5-methoxy-5-oxopentyl)-5-methyl-1,3-dioxolan-2-yl]-3-methylbutanoate?
The IUPAC name of methyl 4-[4-(5-methoxy-5-oxopentyl)-5-methyl-1,3-dioxolan-2-yl]-3-methylbutanoate (CID 593442) is methyl 4-[4-(5-methoxy-5-oxopentyl)-5-methyl-1,3-dioxolan-2-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 4-[4-(5-methoxy-5-oxopentyl)-5-methyl-1,3-dioxolan-2-yl]-3-methylbutanoate?
The canonical SMILES for methyl 4-[4-(5-methoxy-5-oxopentyl)-5-methyl-1,3-dioxolan-2-yl]-3-methylbutanoate is COC(=O)CCCCC1OC(CC(C)CC(=O)OC)OC1C.
What is the InChIKey of methyl 4-[4-(5-methoxy-5-oxopentyl)-5-methyl-1,3-dioxolan-2-yl]-3-methylbutanoate?
The InChIKey is ZKSRSWAPEZNXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-11(9-15(18)20-4)10-16-21-12(2)13(22-16)7-5-6-8-14(17)19-3/h11-13,16H,5-10H2,1-4H3.
What are the key properties of methyl 4-[4-(5-methoxy-5-oxopentyl)-5-methyl-1,3-dioxolan-2-yl]-3-methylbutanoate?
methyl 4-[4-(5-methoxy-5-oxopentyl)-5-methyl-1,3-dioxolan-2-yl]-3-methylbutanoate has a molecular weight of 316.39 g/mol, XLogP of 2.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(5-methoxy-5-oxopentyl)-5-methyl-1,3-dioxolan-2-yl]-3-methylbutanoate is sourced from PubChem (CID 593442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).