methyl 6-propoxyhexanoate

C10H20O3 — CID 68704998

IUPACmethyl 6-propoxyhexanoate
SMILESCCCOCCCCCC(=O)OC
InChIInChI=1S/C10H20O3/c1-3-8-13-9-6-4-5-7-10(11)12-2/h3-9H2,1-2H3
InChIKeyPAZVTTAGQSFZBS-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.15
Rot. Bonds8

About methyl 6-propoxyhexanoate

methyl 6-propoxyhexanoate (PubChem CID 68704998) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is methyl 6-propoxyhexanoate.

Molecular Properties

Compound Namemethyl 6-propoxyhexanoate
PubChem CID68704998
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Namemethyl 6-propoxyhexanoate
SMILESCCCOCCCCCC(=O)OC
InChIInChI=1S/C10H20O3/c1-3-8-13-9-6-4-5-7-10(11)12-2/h3-9H2,1-2H3
InChIKeyPAZVTTAGQSFZBS-UHFFFAOYSA-N
XLogP2.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-heptoxybutanoate
CID 43378175
methyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469998
methyl 6-(9-hydroxynonoxy)hexanoate
CID 139893543
methyl 4-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470261
methyl 3-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]propanoate
CID 139594409
methyl 6-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]hexanoate
CID 164593219
methyl tetradecanoate
CID 89052795
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762

Frequently Asked Questions

What is the IUPAC name of methyl 6-propoxyhexanoate?
The IUPAC name of methyl 6-propoxyhexanoate (CID 68704998) is methyl 6-propoxyhexanoate.
What is the SMILES notation for methyl 6-propoxyhexanoate?
The canonical SMILES for methyl 6-propoxyhexanoate is CCCOCCCCCC(=O)OC.
What is the InChIKey of methyl 6-propoxyhexanoate?
The InChIKey is PAZVTTAGQSFZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-3-8-13-9-6-4-5-7-10(11)12-2/h3-9H2,1-2H3.
What are the key properties of methyl 6-propoxyhexanoate?
methyl 6-propoxyhexanoate has a molecular weight of 188.27 g/mol, XLogP of 2.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-propoxyhexanoate is sourced from PubChem (CID 68704998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).