(5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate

C38H66O6 — CID 15801174

IUPAC(5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)CCCCCCCCCCCCCCC)co1
InChIInChI=1S/C38H66O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)43-32-34-31-35(39)36(33-42-34)44-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33H,3-30,32H2,1-2H3
InChIKeySGEADTGIZKXPIP-UHFFFAOYSA-N
MW618.94 g/mol
LogP11.55
Rot. Bonds31

About (5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate

(5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate (PubChem CID 15801174) has the molecular formula C38H66O6 and a molecular weight of 618.94 g/mol. Its IUPAC name is (5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate.

Molecular Properties

Compound Name(5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate
PubChem CID15801174
Molecular FormulaC38H66O6
Molecular Weight618.94 g/mol
Exact Mass618.49
IUPAC Name(5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)CCCCCCCCCCCCCCC)co1
InChIInChI=1S/C38H66O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)43-32-34-31-35(39)36(33-42-34)44-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33H,3-30,32H2,1-2H3
InChIKeySGEADTGIZKXPIP-UHFFFAOYSA-N
XLogP11.55
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.94
LogP ≤ 511.55
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

Hexadecanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089169
Octadecanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089170
Octadec-9-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089172
Icos-11-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089173
Docos-13-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089174
2,2-Dimethyl-tetradecanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089181
Icosanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089182
Octadecanoic acid 5-isobutyryloxy-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089185
Hexadec-9-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 44266372
Icosanoic acid 5-hydroxy-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089186
Octadec-9-enoic acid 5-octadec-10-enoyloxy-4-oxo-4H-pyran-2-ylmethyl ester
CID 44266363
[(2S)-5-oxo-2H-pyran-2-yl]methyl octanoate
CID 145961807

Frequently Asked Questions

What is the IUPAC name of (5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate?
The IUPAC name of (5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate (CID 15801174) is (5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate.
What is the SMILES notation for (5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate?
The canonical SMILES for (5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)CCCCCCCCCCCCCCC)co1.
What is the InChIKey of (5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate?
The InChIKey is SGEADTGIZKXPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)43-32-34-31-35(39)36(33-42-34)44-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33H,3-30,32H2,1-2H3.
What are the key properties of (5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate?
(5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate has a molecular weight of 618.94 g/mol, XLogP of 11.55, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate is sourced from PubChem (CID 15801174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).