methyl 2-(oxan-2-yloxy)hexanoate

C12H22O4 — CID 14323880

IUPACmethyl 2-(oxan-2-yloxy)hexanoate
SMILESCCCCC(OC1CCCCO1)C(=O)OC
InChIInChI=1S/C12H22O4/c1-3-4-7-10(12(13)14-2)16-11-8-5-6-9-15-11/h10-11H,3-9H2,1-2H3
InChIKeyXBJUIJQICLRPKF-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.26
Rot. Bonds6

About methyl 2-(oxan-2-yloxy)hexanoate

methyl 2-(oxan-2-yloxy)hexanoate (PubChem CID 14323880) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is methyl 2-(oxan-2-yloxy)hexanoate.

Molecular Properties

Compound Namemethyl 2-(oxan-2-yloxy)hexanoate
PubChem CID14323880
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namemethyl 2-(oxan-2-yloxy)hexanoate
SMILESCCCCC(OC1CCCCO1)C(=O)OC
InChIInChI=1S/C12H22O4/c1-3-4-7-10(12(13)14-2)16-11-8-5-6-9-15-11/h10-11H,3-9H2,1-2H3
InChIKeyXBJUIJQICLRPKF-UHFFFAOYSA-N
XLogP2.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(oxan-2-yloxy)hexanoate?
The IUPAC name of methyl 2-(oxan-2-yloxy)hexanoate (CID 14323880) is methyl 2-(oxan-2-yloxy)hexanoate.
What is the SMILES notation for methyl 2-(oxan-2-yloxy)hexanoate?
The canonical SMILES for methyl 2-(oxan-2-yloxy)hexanoate is CCCCC(OC1CCCCO1)C(=O)OC.
What is the InChIKey of methyl 2-(oxan-2-yloxy)hexanoate?
The InChIKey is XBJUIJQICLRPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-4-7-10(12(13)14-2)16-11-8-5-6-9-15-11/h10-11H,3-9H2,1-2H3.
What are the key properties of methyl 2-(oxan-2-yloxy)hexanoate?
methyl 2-(oxan-2-yloxy)hexanoate has a molecular weight of 230.30 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(oxan-2-yloxy)hexanoate is sourced from PubChem (CID 14323880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).