methyl 5-[4,6-bis(5-methoxy-5-oxopentyl)-1,3,5-trioxan-2-yl]pentanoate

C21H36O9 — CID 101114944

IUPACmethyl 5-[4,6-bis(5-methoxy-5-oxopentyl)-1,3,5-trioxan-2-yl]pentanoate
SMILESCOC(=O)CCCCC1OC(CCCCC(=O)OC)OC(CCCCC(=O)OC)O1
InChIInChI=1S/C21H36O9/c1-25-16(22)10-4-7-13-19-28-20(14-8-5-11-17(23)26-2)30-21(29-19)15-9-6-12-18(24)27-3/h19-21H,4-15H2,1-3H3
InChIKeyRCMVXCQPYBBDJJ-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.23
Rot. Bonds15

About methyl 5-[4,6-bis(5-methoxy-5-oxopentyl)-1,3,5-trioxan-2-yl]pentanoate

methyl 5-[4,6-bis(5-methoxy-5-oxopentyl)-1,3,5-trioxan-2-yl]pentanoate (PubChem CID 101114944) has the molecular formula C21H36O9 and a molecular weight of 432.51 g/mol. Its IUPAC name is methyl 5-[4,6-bis(5-methoxy-5-oxopentyl)-1,3,5-trioxan-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[4,6-bis(5-methoxy-5-oxopentyl)-1,3,5-trioxan-2-yl]pentanoate
PubChem CID101114944
Molecular FormulaC21H36O9
Molecular Weight432.51 g/mol
Exact Mass432.24
IUPAC Namemethyl 5-[4,6-bis(5-methoxy-5-oxopentyl)-1,3,5-trioxan-2-yl]pentanoate
SMILESCOC(=O)CCCCC1OC(CCCCC(=O)OC)OC(CCCCC(=O)OC)O1
InChIInChI=1S/C21H36O9/c1-25-16(22)10-4-7-13-19-28-20(14-8-5-11-17(23)26-2)30-21(29-19)15-9-6-12-18(24)27-3/h19-21H,4-15H2,1-3H3
InChIKeyRCMVXCQPYBBDJJ-UHFFFAOYSA-N
XLogP3.23
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4,6-bis(5-methoxy-5-oxopentyl)-1,3,5-trioxan-2-yl]pentanoate?
The IUPAC name of methyl 5-[4,6-bis(5-methoxy-5-oxopentyl)-1,3,5-trioxan-2-yl]pentanoate (CID 101114944) is methyl 5-[4,6-bis(5-methoxy-5-oxopentyl)-1,3,5-trioxan-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[4,6-bis(5-methoxy-5-oxopentyl)-1,3,5-trioxan-2-yl]pentanoate?
The canonical SMILES for methyl 5-[4,6-bis(5-methoxy-5-oxopentyl)-1,3,5-trioxan-2-yl]pentanoate is COC(=O)CCCCC1OC(CCCCC(=O)OC)OC(CCCCC(=O)OC)O1.
What is the InChIKey of methyl 5-[4,6-bis(5-methoxy-5-oxopentyl)-1,3,5-trioxan-2-yl]pentanoate?
The InChIKey is RCMVXCQPYBBDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O9/c1-25-16(22)10-4-7-13-19-28-20(14-8-5-11-17(23)26-2)30-21(29-19)15-9-6-12-18(24)27-3/h19-21H,4-15H2,1-3H3.
What are the key properties of methyl 5-[4,6-bis(5-methoxy-5-oxopentyl)-1,3,5-trioxan-2-yl]pentanoate?
methyl 5-[4,6-bis(5-methoxy-5-oxopentyl)-1,3,5-trioxan-2-yl]pentanoate has a molecular weight of 432.51 g/mol, XLogP of 3.23, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4,6-bis(5-methoxy-5-oxopentyl)-1,3,5-trioxan-2-yl]pentanoate is sourced from PubChem (CID 101114944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).