methyl 2,2-dimethyl-4-[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate

C17H26O6 — CID 22982297

IUPACmethyl 2,2-dimethyl-4-[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate
SMILESCOC(=O)C(C)(C)CCC1(CC2(C)CCOC2=O)CCC(=O)O1
InChIInChI=1S/C17H26O6/c1-15(2,13(19)21-4)7-8-17(6-5-12(18)23-17)11-16(3)9-10-22-14(16)20/h5-11H2,1-4H3
InChIKeyWDVVPAHBRIMOKM-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.38
Rot. Bonds6

About methyl 2,2-dimethyl-4-[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate

methyl 2,2-dimethyl-4-[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate (PubChem CID 22982297) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is methyl 2,2-dimethyl-4-[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-4-[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate
PubChem CID22982297
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Namemethyl 2,2-dimethyl-4-[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate
SMILESCOC(=O)C(C)(C)CCC1(CC2(C)CCOC2=O)CCC(=O)O1
InChIInChI=1S/C17H26O6/c1-15(2,13(19)21-4)7-8-17(6-5-12(18)23-17)11-16(3)9-10-22-14(16)20/h5-11H2,1-4H3
InChIKeyWDVVPAHBRIMOKM-UHFFFAOYSA-N
XLogP2.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2,2-dimethyl-4-[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate?
The IUPAC name of methyl 2,2-dimethyl-4-[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate (CID 22982297) is methyl 2,2-dimethyl-4-[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate.
What is the SMILES notation for methyl 2,2-dimethyl-4-[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate?
The canonical SMILES for methyl 2,2-dimethyl-4-[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate is COC(=O)C(C)(C)CCC1(CC2(C)CCOC2=O)CCC(=O)O1.
What is the InChIKey of methyl 2,2-dimethyl-4-[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate?
The InChIKey is WDVVPAHBRIMOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6/c1-15(2,13(19)21-4)7-8-17(6-5-12(18)23-17)11-16(3)9-10-22-14(16)20/h5-11H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-4-[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate?
methyl 2,2-dimethyl-4-[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate has a molecular weight of 326.39 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-4-[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate is sourced from PubChem (CID 22982297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).