(2-methyl-6-oxopyran-4-yl) 2-ethylhexanoate

C14H20O4 — CID 67958835

IUPAC(2-methyl-6-oxopyran-4-yl) 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1cc(C)oc(=O)c1
InChIInChI=1S/C14H20O4/c1-4-6-7-11(5-2)14(16)18-12-8-10(3)17-13(15)9-12/h8-9,11H,4-7H2,1-3H3
InChIKeyVYZNKDKNJAQTLG-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.07
Rot. Bonds6

About (2-methyl-6-oxopyran-4-yl) 2-ethylhexanoate

(2-methyl-6-oxopyran-4-yl) 2-ethylhexanoate (PubChem CID 67958835) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2-methyl-6-oxopyran-4-yl) 2-ethylhexanoate.

Molecular Properties

Compound Name(2-methyl-6-oxopyran-4-yl) 2-ethylhexanoate
PubChem CID67958835
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(2-methyl-6-oxopyran-4-yl) 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1cc(C)oc(=O)c1
InChIInChI=1S/C14H20O4/c1-4-6-7-11(5-2)14(16)18-12-8-10(3)17-13(15)9-12/h8-9,11H,4-7H2,1-3H3
InChIKeyVYZNKDKNJAQTLG-UHFFFAOYSA-N
XLogP3.07
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-oxochromen-7-yl) 2-ethylhexanoate
CID 71476038
[3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate
CID 177246646
phenyl 2-ethylhexanoate
CID 11106897
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440
(4-cyanophenyl) 2-ethylhexanoate
CID 11086042
(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
(2-methyl-6-oxopyran-4-yl) 4-propanoyloxybutanoate
CID 163773380
(4-nitrophenyl) 2-ethylhexanoate
CID 86186278
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
4-dodecoxy-6-methylpyran-2-one
CID 122182825
phenyl 2-ethyloctanoate
CID 54211656
[10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate
CID 135239799

Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-oxopyran-4-yl) 2-ethylhexanoate?
The IUPAC name of (2-methyl-6-oxopyran-4-yl) 2-ethylhexanoate (CID 67958835) is (2-methyl-6-oxopyran-4-yl) 2-ethylhexanoate.
What is the SMILES notation for (2-methyl-6-oxopyran-4-yl) 2-ethylhexanoate?
The canonical SMILES for (2-methyl-6-oxopyran-4-yl) 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1cc(C)oc(=O)c1.
What is the InChIKey of (2-methyl-6-oxopyran-4-yl) 2-ethylhexanoate?
The InChIKey is VYZNKDKNJAQTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-6-7-11(5-2)14(16)18-12-8-10(3)17-13(15)9-12/h8-9,11H,4-7H2,1-3H3.
What are the key properties of (2-methyl-6-oxopyran-4-yl) 2-ethylhexanoate?
(2-methyl-6-oxopyran-4-yl) 2-ethylhexanoate has a molecular weight of 252.31 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-oxopyran-4-yl) 2-ethylhexanoate is sourced from PubChem (CID 67958835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).