18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate

C26H46O6 — CID 174867872

IUPAC18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCCCCCCCCCCCCCCCCCOC(=O)CC(C)=O
InChIInChI=1S/C26H46O6/c1-23(27)21-25(29)31-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-32-26(30)22-24(2)28/h3-22H2,1-2H3
InChIKeySQVORPLRCVSEBX-UHFFFAOYSA-N
MW454.65 g/mol
LogP6.27
Rot. Bonds23

About 18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate

18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate (PubChem CID 174867872) has the molecular formula C26H46O6 and a molecular weight of 454.65 g/mol. Its IUPAC name is 18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate.

Molecular Properties

Compound Name18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
PubChem CID174867872
Molecular FormulaC26H46O6
Molecular Weight454.65 g/mol
Exact Mass454.33
IUPAC Name18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCCCCCCCCCCCCCCCCCOC(=O)CC(C)=O
InChIInChI=1S/C26H46O6/c1-23(27)21-25(29)31-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-32-26(30)22-24(2)28/h3-22H2,1-2H3
InChIKeySQVORPLRCVSEBX-UHFFFAOYSA-N
XLogP6.27
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tetradecyl 3-oxobutanoate
CID 3018053
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
CID 157257666
CID 157257666
7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate
CID 53343847
3-chloropropyl 3-oxobutanoate
CID 10511540
tris(butyl 3-oxobutanoate);iron(3+)
CID 175088782
[(Z)-octadec-9-enyl] 3-oxobutanoate
CID 87266849
butyl 3-oxobutanoate;ethyl 3-oxobutanoate
CID 146405980
4-(diethylamino)butyl 3-oxobutanoate
CID 150051023
3-oxo-3-(9-oxodecoxy)propanoic acid
CID 175694835
4-methylhex-4-enyl 3-oxobutanoate
CID 141218480

Frequently Asked Questions

What is the IUPAC name of 18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate?
The IUPAC name of 18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate (CID 174867872) is 18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate.
What is the SMILES notation for 18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate?
The canonical SMILES for 18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate is CC(=O)CC(=O)OCCCCCCCCCCCCCCCCCCOC(=O)CC(C)=O.
What is the InChIKey of 18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate?
The InChIKey is SQVORPLRCVSEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O6/c1-23(27)21-25(29)31-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-32-26(30)22-24(2)28/h3-22H2,1-2H3.
What are the key properties of 18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate?
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate has a molecular weight of 454.65 g/mol, XLogP of 6.27, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate is sourced from PubChem (CID 174867872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).