1-oxopentadecan-2-yl octadecanoate

C33H64O3 — CID 173390746

IUPAC1-oxopentadecan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C=O)CCCCCCCCCCCCC
InChIInChI=1S/C33H64O3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-33(35)36-32(31-34)29-27-25-23-21-19-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3
InChIKeyBSKAHCBNQHUUJK-UHFFFAOYSA-N
MW508.87 g/mol
LogP11.06
Rot. Bonds30

About 1-oxopentadecan-2-yl octadecanoate

1-oxopentadecan-2-yl octadecanoate (PubChem CID 173390746) has the molecular formula C33H64O3 and a molecular weight of 508.87 g/mol. Its IUPAC name is 1-oxopentadecan-2-yl octadecanoate.

Molecular Properties

Compound Name1-oxopentadecan-2-yl octadecanoate
PubChem CID173390746
Molecular FormulaC33H64O3
Molecular Weight508.87 g/mol
Exact Mass508.49
IUPAC Name1-oxopentadecan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C=O)CCCCCCCCCCCCC
InChIInChI=1S/C33H64O3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-33(35)36-32(31-34)29-27-25-23-21-19-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3
InChIKeyBSKAHCBNQHUUJK-UHFFFAOYSA-N
XLogP11.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.87
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-oxohexadecan-3-yl tetradecanoate
CID 54377556
1-oxotridecan-3-yl heptadecanoate
CID 54507993
1-oxopentadecan-3-yl octadecanoate
CID 54081284
1-oxotetradecan-3-yl tetradecanoate
CID 19756105
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581

Frequently Asked Questions

What is the IUPAC name of 1-oxopentadecan-2-yl octadecanoate?
The IUPAC name of 1-oxopentadecan-2-yl octadecanoate (CID 173390746) is 1-oxopentadecan-2-yl octadecanoate.
What is the SMILES notation for 1-oxopentadecan-2-yl octadecanoate?
The canonical SMILES for 1-oxopentadecan-2-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(C=O)CCCCCCCCCCCCC.
What is the InChIKey of 1-oxopentadecan-2-yl octadecanoate?
The InChIKey is BSKAHCBNQHUUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-33(35)36-32(31-34)29-27-25-23-21-19-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3.
What are the key properties of 1-oxopentadecan-2-yl octadecanoate?
1-oxopentadecan-2-yl octadecanoate has a molecular weight of 508.87 g/mol, XLogP of 11.06, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxopentadecan-2-yl octadecanoate is sourced from PubChem (CID 173390746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).