methyl 5,5-dimethoxypentanoate

C8H16O4 — CID 551444

IUPACmethyl 5,5-dimethoxypentanoate
SMILESCOC(=O)CCCC(OC)OC
InChIInChI=1S/C8H16O4/c1-10-7(9)5-4-6-8(11-2)12-3/h8H,4-6H2,1-3H3
InChIKeyYOFAONQHOIRLCQ-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.95
Rot. Bonds6

About methyl 5,5-dimethoxypentanoate

methyl 5,5-dimethoxypentanoate (PubChem CID 551444) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is methyl 5,5-dimethoxypentanoate.

Molecular Properties

Compound Namemethyl 5,5-dimethoxypentanoate
PubChem CID551444
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Namemethyl 5,5-dimethoxypentanoate
SMILESCOC(=O)CCCC(OC)OC
InChIInChI=1S/C8H16O4/c1-10-7(9)5-4-6-8(11-2)12-3/h8H,4-6H2,1-3H3
InChIKeyYOFAONQHOIRLCQ-UHFFFAOYSA-N
XLogP0.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5,5-Dimethoxypentanoic acid
CID 11805072
Ethyl 5-acetyloxypentanoate
CID 10655210
Methyl 6,6-dimethoxyhexanoate
CID 11041551
AC1LD4OY
CID 642292
Ethyl 4-(1,3-dioxolan-2-yl)butanoate
CID 13027283
5,5-Dibutoxypentanoic acid, butyl ester
CID 545390
Methyl 4-[4,6-bis(4-methoxy-4-oxobutyl)-1,3,5-trioxan-2-yl]butanoate
CID 11675493
Ethyl 5,5-diethoxypentanoate
CID 15274209
Methyl 5,5-diethoxypentanoate
CID 21800392
Methyl (s)-5,5-dimethoxy-3-methylpentanoate
CID 12088059
Butyl 5,5-dimethoxypentanoate
CID 12475812
Methyl 4,4-dimethoxy-3-(methoxymethyl) butyrate
CID 14118004

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethoxypentanoate?
The IUPAC name of methyl 5,5-dimethoxypentanoate (CID 551444) is methyl 5,5-dimethoxypentanoate.
What is the SMILES notation for methyl 5,5-dimethoxypentanoate?
The canonical SMILES for methyl 5,5-dimethoxypentanoate is COC(=O)CCCC(OC)OC.
What is the InChIKey of methyl 5,5-dimethoxypentanoate?
The InChIKey is YOFAONQHOIRLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-10-7(9)5-4-6-8(11-2)12-3/h8H,4-6H2,1-3H3.
What are the key properties of methyl 5,5-dimethoxypentanoate?
methyl 5,5-dimethoxypentanoate has a molecular weight of 176.21 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethoxypentanoate is sourced from PubChem (CID 551444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).