(2-methyl-6-oxo-2,3-dihydropyran-4-yl) dodecanoate

C18H30O4 — CID 19860911

IUPAC(2-methyl-6-oxo-2,3-dihydropyran-4-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1=CC(=O)OC(C)C1
InChIInChI=1S/C18H30O4/c1-3-4-5-6-7-8-9-10-11-12-17(19)22-16-13-15(2)21-18(20)14-16/h14-15H,3-13H2,1-2H3
InChIKeyIKMYNPVWGYHKQN-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.67
Rot. Bonds11

About (2-methyl-6-oxo-2,3-dihydropyran-4-yl) dodecanoate

(2-methyl-6-oxo-2,3-dihydropyran-4-yl) dodecanoate (PubChem CID 19860911) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (2-methyl-6-oxo-2,3-dihydropyran-4-yl) dodecanoate.

Molecular Properties

Compound Name(2-methyl-6-oxo-2,3-dihydropyran-4-yl) dodecanoate
PubChem CID19860911
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(2-methyl-6-oxo-2,3-dihydropyran-4-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1=CC(=O)OC(C)C1
InChIInChI=1S/C18H30O4/c1-3-4-5-6-7-8-9-10-11-12-17(19)22-16-13-15(2)21-18(20)14-16/h14-15H,3-13H2,1-2H3
InChIKeyIKMYNPVWGYHKQN-UHFFFAOYSA-N
XLogP4.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-oxo-2,3-dihydropyran-4-yl) dodecanoate?
The IUPAC name of (2-methyl-6-oxo-2,3-dihydropyran-4-yl) dodecanoate (CID 19860911) is (2-methyl-6-oxo-2,3-dihydropyran-4-yl) dodecanoate.
What is the SMILES notation for (2-methyl-6-oxo-2,3-dihydropyran-4-yl) dodecanoate?
The canonical SMILES for (2-methyl-6-oxo-2,3-dihydropyran-4-yl) dodecanoate is CCCCCCCCCCCC(=O)OC1=CC(=O)OC(C)C1.
What is the InChIKey of (2-methyl-6-oxo-2,3-dihydropyran-4-yl) dodecanoate?
The InChIKey is IKMYNPVWGYHKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-3-4-5-6-7-8-9-10-11-12-17(19)22-16-13-15(2)21-18(20)14-16/h14-15H,3-13H2,1-2H3.
What are the key properties of (2-methyl-6-oxo-2,3-dihydropyran-4-yl) dodecanoate?
(2-methyl-6-oxo-2,3-dihydropyran-4-yl) dodecanoate has a molecular weight of 310.43 g/mol, XLogP of 4.67, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-oxo-2,3-dihydropyran-4-yl) dodecanoate is sourced from PubChem (CID 19860911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).