1-oxotridecan-3-yl heptadecanoate

C30H58O3 — CID 54507993

IUPAC1-oxotridecan-3-yl heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC(CC=O)CCCCCCCCCC
InChIInChI=1S/C30H58O3/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-30(32)33-29(27-28-31)25-23-21-19-12-10-8-6-4-2/h28-29H,3-27H2,1-2H3
InChIKeyYOLKHCDTSNSNBD-UHFFFAOYSA-N
MW466.79 g/mol
LogP9.89
Rot. Bonds27

About 1-oxotridecan-3-yl heptadecanoate

1-oxotridecan-3-yl heptadecanoate (PubChem CID 54507993) has the molecular formula C30H58O3 and a molecular weight of 466.79 g/mol. Its IUPAC name is 1-oxotridecan-3-yl heptadecanoate.

Molecular Properties

Compound Name1-oxotridecan-3-yl heptadecanoate
PubChem CID54507993
Molecular FormulaC30H58O3
Molecular Weight466.79 g/mol
Exact Mass466.44
IUPAC Name1-oxotridecan-3-yl heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC(CC=O)CCCCCCCCCC
InChIInChI=1S/C30H58O3/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-30(32)33-29(27-28-31)25-23-21-19-12-10-8-6-4-2/h28-29H,3-27H2,1-2H3
InChIKeyYOLKHCDTSNSNBD-UHFFFAOYSA-N
XLogP9.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.79
LogP ≤ 59.89
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-oxopentadecan-3-yl octadecanoate
CID 54081284
1-oxotetradecan-3-yl tetradecanoate
CID 19756105
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
[(3S)-1-oxotetradecan-3-yl] acetate
CID 118532907
octan-3-yl 18-oxooctadecanoate
CID 54280507

Frequently Asked Questions

What is the IUPAC name of 1-oxotridecan-3-yl heptadecanoate?
The IUPAC name of 1-oxotridecan-3-yl heptadecanoate (CID 54507993) is 1-oxotridecan-3-yl heptadecanoate.
What is the SMILES notation for 1-oxotridecan-3-yl heptadecanoate?
The canonical SMILES for 1-oxotridecan-3-yl heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OC(CC=O)CCCCCCCCCC.
What is the InChIKey of 1-oxotridecan-3-yl heptadecanoate?
The InChIKey is YOLKHCDTSNSNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O3/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-30(32)33-29(27-28-31)25-23-21-19-12-10-8-6-4-2/h28-29H,3-27H2,1-2H3.
What are the key properties of 1-oxotridecan-3-yl heptadecanoate?
1-oxotridecan-3-yl heptadecanoate has a molecular weight of 466.79 g/mol, XLogP of 9.89, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxotridecan-3-yl heptadecanoate is sourced from PubChem (CID 54507993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).