methyl 4-propyloxolane-3-carboxylate

C9H16O3 — CID 162735076

IUPACmethyl 4-propyloxolane-3-carboxylate
SMILESCCCC1COCC1C(=O)OC
InChIInChI=1S/C9H16O3/c1-3-4-7-5-12-6-8(7)9(10)11-2/h7-8H,3-6H2,1-2H3
InChIKeyZCPVZLXZYYDIEG-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.22
Rot. Bonds3

About methyl 4-propyloxolane-3-carboxylate

methyl 4-propyloxolane-3-carboxylate (PubChem CID 162735076) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl 4-propyloxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-propyloxolane-3-carboxylate
PubChem CID162735076
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl 4-propyloxolane-3-carboxylate
SMILESCCCC1COCC1C(=O)OC
InChIInChI=1S/C9H16O3/c1-3-4-7-5-12-6-8(7)9(10)11-2/h7-8H,3-6H2,1-2H3
InChIKeyZCPVZLXZYYDIEG-UHFFFAOYSA-N
XLogP1.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-propyloxolane-3-carboxylate?
The IUPAC name of methyl 4-propyloxolane-3-carboxylate (CID 162735076) is methyl 4-propyloxolane-3-carboxylate.
What is the SMILES notation for methyl 4-propyloxolane-3-carboxylate?
The canonical SMILES for methyl 4-propyloxolane-3-carboxylate is CCCC1COCC1C(=O)OC.
What is the InChIKey of methyl 4-propyloxolane-3-carboxylate?
The InChIKey is ZCPVZLXZYYDIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-7-5-12-6-8(7)9(10)11-2/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 4-propyloxolane-3-carboxylate?
methyl 4-propyloxolane-3-carboxylate has a molecular weight of 172.22 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-propyloxolane-3-carboxylate is sourced from PubChem (CID 162735076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).