[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethyltetradecanoate

C27H44O6 — CID 14089181

IUPAC[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethyltetradecanoate
SMILESCCCCCCCCCCCCC(C)(C)C(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIInChI=1S/C27H44O6/c1-7-8-9-10-11-12-13-14-15-16-17-27(5,6)25(30)32-19-21-18-22(28)23(20-31-21)33-24(29)26(2,3)4/h18,20H,7-17,19H2,1-6H3
InChIKeyVNMKYQKQAZZFTN-UHFFFAOYSA-N
MW464.64 g/mol
LogP6.97
Rot. Bonds15

About [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethyltetradecanoate

[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethyltetradecanoate (PubChem CID 14089181) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethyltetradecanoate.

Molecular Properties

Compound Name[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethyltetradecanoate
PubChem CID14089181
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethyltetradecanoate
SMILESCCCCCCCCCCCCC(C)(C)C(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIInChI=1S/C27H44O6/c1-7-8-9-10-11-12-13-14-15-16-17-27(5,6)25(30)32-19-21-18-22(28)23(20-31-21)33-24(29)26(2,3)4/h18,20H,7-17,19H2,1-6H3
InChIKeyVNMKYQKQAZZFTN-UHFFFAOYSA-N
XLogP6.97
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 56.97
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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Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethyltetradecanoate?
The IUPAC name of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethyltetradecanoate (CID 14089181) is [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethyltetradecanoate.
What is the SMILES notation for [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethyltetradecanoate?
The canonical SMILES for [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethyltetradecanoate is CCCCCCCCCCCCC(C)(C)C(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1.
What is the InChIKey of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethyltetradecanoate?
The InChIKey is VNMKYQKQAZZFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O6/c1-7-8-9-10-11-12-13-14-15-16-17-27(5,6)25(30)32-19-21-18-22(28)23(20-31-21)33-24(29)26(2,3)4/h18,20H,7-17,19H2,1-6H3.
What are the key properties of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethyltetradecanoate?
[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethyltetradecanoate has a molecular weight of 464.64 g/mol, XLogP of 6.97, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethyltetradecanoate is sourced from PubChem (CID 14089181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).