1-oxotetradecan-3-yl tetradecanoate

C28H54O3 — CID 19756105

IUPAC1-oxotetradecan-3-yl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CC=O)CCCCCCCCCCC
InChIInChI=1S/C28H54O3/c1-3-5-7-9-11-13-14-16-18-20-22-24-28(30)31-27(25-26-29)23-21-19-17-15-12-10-8-6-4-2/h26-27H,3-25H2,1-2H3
InChIKeyGKTAQFUTNZWHSD-UHFFFAOYSA-N
MW438.74 g/mol
LogP9.11
Rot. Bonds25

About 1-oxotetradecan-3-yl tetradecanoate

1-oxotetradecan-3-yl tetradecanoate (PubChem CID 19756105) has the molecular formula C28H54O3 and a molecular weight of 438.74 g/mol. Its IUPAC name is 1-oxotetradecan-3-yl tetradecanoate.

Molecular Properties

Compound Name1-oxotetradecan-3-yl tetradecanoate
PubChem CID19756105
Molecular FormulaC28H54O3
Molecular Weight438.74 g/mol
Exact Mass438.41
IUPAC Name1-oxotetradecan-3-yl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CC=O)CCCCCCCCCCC
InChIInChI=1S/C28H54O3/c1-3-5-7-9-11-13-14-16-18-20-22-24-28(30)31-27(25-26-29)23-21-19-17-15-12-10-8-6-4-2/h26-27H,3-25H2,1-2H3
InChIKeyGKTAQFUTNZWHSD-UHFFFAOYSA-N
XLogP9.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 59.11
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
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-oxotetradecan-3-yl tetradecanoate?
The IUPAC name of 1-oxotetradecan-3-yl tetradecanoate (CID 19756105) is 1-oxotetradecan-3-yl tetradecanoate.
What is the SMILES notation for 1-oxotetradecan-3-yl tetradecanoate?
The canonical SMILES for 1-oxotetradecan-3-yl tetradecanoate is CCCCCCCCCCCCCC(=O)OC(CC=O)CCCCCCCCCCC.
What is the InChIKey of 1-oxotetradecan-3-yl tetradecanoate?
The InChIKey is GKTAQFUTNZWHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O3/c1-3-5-7-9-11-13-14-16-18-20-22-24-28(30)31-27(25-26-29)23-21-19-17-15-12-10-8-6-4-2/h26-27H,3-25H2,1-2H3.
What are the key properties of 1-oxotetradecan-3-yl tetradecanoate?
1-oxotetradecan-3-yl tetradecanoate has a molecular weight of 438.74 g/mol, XLogP of 9.11, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxotetradecan-3-yl tetradecanoate is sourced from PubChem (CID 19756105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).