methyl 3-methoxyheptanoate

C9H18O3 — CID 13498510

IUPACmethyl 3-methoxyheptanoate
SMILESCCCCC(CC(=O)OC)OC
InChIInChI=1S/C9H18O3/c1-4-5-6-8(11-2)7-9(10)12-3/h8H,4-7H2,1-3H3
InChIKeyCXNQFMYELOJOIK-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.75
Rot. Bonds6

About methyl 3-methoxyheptanoate

methyl 3-methoxyheptanoate (PubChem CID 13498510) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is methyl 3-methoxyheptanoate.

Molecular Properties

Compound Namemethyl 3-methoxyheptanoate
PubChem CID13498510
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namemethyl 3-methoxyheptanoate
SMILESCCCCC(CC(=O)OC)OC
InChIInChI=1S/C9H18O3/c1-4-5-6-8(11-2)7-9(10)12-3/h8H,4-7H2,1-3H3
InChIKeyCXNQFMYELOJOIK-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxyheptanoate?
The IUPAC name of methyl 3-methoxyheptanoate (CID 13498510) is methyl 3-methoxyheptanoate.
What is the SMILES notation for methyl 3-methoxyheptanoate?
The canonical SMILES for methyl 3-methoxyheptanoate is CCCCC(CC(=O)OC)OC.
What is the InChIKey of methyl 3-methoxyheptanoate?
The InChIKey is CXNQFMYELOJOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-5-6-8(11-2)7-9(10)12-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 3-methoxyheptanoate?
methyl 3-methoxyheptanoate has a molecular weight of 174.24 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxyheptanoate is sourced from PubChem (CID 13498510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).