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

C13H16O6 — CID 163773380

IUPAC(2-methyl-6-oxopyran-4-yl) 4-propanoyloxybutanoate
SMILESCCC(=O)OCCCC(=O)Oc1cc(C)oc(=O)c1
InChIInChI=1S/C13H16O6/c1-3-11(14)17-6-4-5-12(15)19-10-7-9(2)18-13(16)8-10/h7-8H,3-6H2,1-2H3
InChIKeyMIHXJTMIUJZUNS-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.59
Rot. Bonds6

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

(2-methyl-6-oxopyran-4-yl) 4-propanoyloxybutanoate (PubChem CID 163773380) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is (2-methyl-6-oxopyran-4-yl) 4-propanoyloxybutanoate.

Molecular Properties

Compound Name(2-methyl-6-oxopyran-4-yl) 4-propanoyloxybutanoate
PubChem CID163773380
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name(2-methyl-6-oxopyran-4-yl) 4-propanoyloxybutanoate
SMILESCCC(=O)OCCCC(=O)Oc1cc(C)oc(=O)c1
InChIInChI=1S/C13H16O6/c1-3-11(14)17-6-4-5-12(15)19-10-7-9(2)18-13(16)8-10/h7-8H,3-6H2,1-2H3
InChIKeyMIHXJTMIUJZUNS-UHFFFAOYSA-N
XLogP1.59
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-4-[10-(2-methyl-6-oxopyran-4-yl)oxydecoxy]pyran-2-one
CID 4591724
(2-methyl-6-oxopyran-4-yl) 3-(4-methoxyphenyl)propanoate
CID 67979101
(2-methyl-6-oxopyran-4-yl) 2-ethylhexanoate
CID 67958835
4-dodecoxy-6-methylpyran-2-one
CID 122182825
6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate
CID 91711555
1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate
CID 91709359
4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate
CID 69125588
12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
CID 164597251
5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate
CID 91707455
bis(3,5-dimethylphenyl) hexanedioate
CID 91711674
10-O-(3,5-difluorophenyl) 1-O-pentyl decanedioate
CID 91729268
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822

Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-oxopyran-4-yl) 4-propanoyloxybutanoate?
The IUPAC name of (2-methyl-6-oxopyran-4-yl) 4-propanoyloxybutanoate (CID 163773380) is (2-methyl-6-oxopyran-4-yl) 4-propanoyloxybutanoate.
What is the SMILES notation for (2-methyl-6-oxopyran-4-yl) 4-propanoyloxybutanoate?
The canonical SMILES for (2-methyl-6-oxopyran-4-yl) 4-propanoyloxybutanoate is CCC(=O)OCCCC(=O)Oc1cc(C)oc(=O)c1.
What is the InChIKey of (2-methyl-6-oxopyran-4-yl) 4-propanoyloxybutanoate?
The InChIKey is MIHXJTMIUJZUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-3-11(14)17-6-4-5-12(15)19-10-7-9(2)18-13(16)8-10/h7-8H,3-6H2,1-2H3.
What are the key properties of (2-methyl-6-oxopyran-4-yl) 4-propanoyloxybutanoate?
(2-methyl-6-oxopyran-4-yl) 4-propanoyloxybutanoate has a molecular weight of 268.26 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-oxopyran-4-yl) 4-propanoyloxybutanoate is sourced from PubChem (CID 163773380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).