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

C18H30O9 — CID 11675493

IUPACmethyl 4-[4,6-bis(4-methoxy-4-oxobutyl)-1,3,5-trioxan-2-yl]butanoate
SMILESCOC(=O)CCCC1OC(CCCC(=O)OC)OC(CCCC(=O)OC)O1
InChIInChI=1S/C18H30O9/c1-22-13(19)7-4-10-16-25-17(11-5-8-14(20)23-2)27-18(26-16)12-6-9-15(21)24-3/h16-18H,4-12H2,1-3H3
InChIKeyXCXZXOHYNJRFKD-UHFFFAOYSA-N
MW390.43 g/mol
LogP2.06
Rot. Bonds12

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

methyl 4-[4,6-bis(4-methoxy-4-oxobutyl)-1,3,5-trioxan-2-yl]butanoate (PubChem CID 11675493) has the molecular formula C18H30O9 and a molecular weight of 390.43 g/mol. Its IUPAC name is methyl 4-[4,6-bis(4-methoxy-4-oxobutyl)-1,3,5-trioxan-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4,6-bis(4-methoxy-4-oxobutyl)-1,3,5-trioxan-2-yl]butanoate
PubChem CID11675493
Molecular FormulaC18H30O9
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Namemethyl 4-[4,6-bis(4-methoxy-4-oxobutyl)-1,3,5-trioxan-2-yl]butanoate
SMILESCOC(=O)CCCC1OC(CCCC(=O)OC)OC(CCCC(=O)OC)O1
InChIInChI=1S/C18H30O9/c1-22-13(19)7-4-10-16-25-17(11-5-8-14(20)23-2)27-18(26-16)12-6-9-15(21)24-3/h16-18H,4-12H2,1-3H3
InChIKeyXCXZXOHYNJRFKD-UHFFFAOYSA-N
XLogP2.06
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[4,6-bis(4-methoxy-4-oxobutyl)-1,3,5-trioxan-2-yl]butanoate with MolForge

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Related Compounds

Methyl 5,5-dimethoxyvalerate
CID 551444
4-[4,6-Bis(3-carboxypropyl)-1,3,5-trioxan-2-yl]butanoic acid
CID 763072
Ethyl 6-(2-tetrahydropyranyloxy)hexanoate
CID 357800
5,5-Dibutoxypentanoic acid, butyl ester
CID 545390
Methyl 4-(tetrahydro-2H-pyran-2-yloxy)butanoate
CID 568187
Oxan-2-yl butanoate
CID 14932559
Ethyl 5,5-diethoxypentanoate
CID 15274209
Methyl 5,5-diethoxypentanoate
CID 21800392
Methyl 5-[4,6-bis(5-methoxy-5-oxopentyl)-1,3,5-trioxan-2-yl]pentanoate
CID 101114944
Butyl 5,5-dimethoxypentanoate
CID 12475812
Propan-2-yl 5-(oxan-2-yloxy)pentanoate
CID 14214408
Propyl 5-[4,6-bis(5-oxo-5-propoxypentyl)-1,3,5-trioxan-2-yl]pentanoate
CID 10907402

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4,6-bis(4-methoxy-4-oxobutyl)-1,3,5-trioxan-2-yl]butanoate?
The IUPAC name of methyl 4-[4,6-bis(4-methoxy-4-oxobutyl)-1,3,5-trioxan-2-yl]butanoate (CID 11675493) is methyl 4-[4,6-bis(4-methoxy-4-oxobutyl)-1,3,5-trioxan-2-yl]butanoate.
What is the SMILES notation for methyl 4-[4,6-bis(4-methoxy-4-oxobutyl)-1,3,5-trioxan-2-yl]butanoate?
The canonical SMILES for methyl 4-[4,6-bis(4-methoxy-4-oxobutyl)-1,3,5-trioxan-2-yl]butanoate is COC(=O)CCCC1OC(CCCC(=O)OC)OC(CCCC(=O)OC)O1.
What is the InChIKey of methyl 4-[4,6-bis(4-methoxy-4-oxobutyl)-1,3,5-trioxan-2-yl]butanoate?
The InChIKey is XCXZXOHYNJRFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O9/c1-22-13(19)7-4-10-16-25-17(11-5-8-14(20)23-2)27-18(26-16)12-6-9-15(21)24-3/h16-18H,4-12H2,1-3H3.
What are the key properties of methyl 4-[4,6-bis(4-methoxy-4-oxobutyl)-1,3,5-trioxan-2-yl]butanoate?
methyl 4-[4,6-bis(4-methoxy-4-oxobutyl)-1,3,5-trioxan-2-yl]butanoate has a molecular weight of 390.43 g/mol, XLogP of 2.06, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4,6-bis(4-methoxy-4-oxobutyl)-1,3,5-trioxan-2-yl]butanoate is sourced from PubChem (CID 11675493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).