[(2S)-2-butanoyloxypropyl] hexadecanoate

C23H44O4 — CID 138105943

IUPAC[(2S)-2-butanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCC
InChIInChI=1S/C23H44O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)26-20-21(3)27-23(25)18-5-2/h21H,4-20H2,1-3H3/t21-/m0/s1
InChIKeyQLZDFEJTSGUHBT-NRFANRHFSA-N
MW384.60 g/mol
LogP6.74
Rot. Bonds19

About [(2S)-2-butanoyloxypropyl] hexadecanoate

[(2S)-2-butanoyloxypropyl] hexadecanoate (PubChem CID 138105943) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is [(2S)-2-butanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-2-butanoyloxypropyl] hexadecanoate
PubChem CID138105943
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name[(2S)-2-butanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCC
InChIInChI=1S/C23H44O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)26-20-21(3)27-23(25)18-5-2/h21H,4-20H2,1-3H3/t21-/m0/s1
InChIKeyQLZDFEJTSGUHBT-NRFANRHFSA-N
XLogP6.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol
CID 87063295
6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid
CID 53316391
butane-1,4-diol;2-octanoyloxypropyl octanoate
CID 160752917
[(2S)-1-propanoyloxypropan-2-yl] decanoate
CID 138105947
propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate
CID 87586362
1-hexadecanoyloxypropan-2-yl octadec-9-enoate
CID 75075362
2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 14692903

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-butanoyloxypropyl] hexadecanoate?
The IUPAC name of [(2S)-2-butanoyloxypropyl] hexadecanoate (CID 138105943) is [(2S)-2-butanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [(2S)-2-butanoyloxypropyl] hexadecanoate?
The canonical SMILES for [(2S)-2-butanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCC.
What is the InChIKey of [(2S)-2-butanoyloxypropyl] hexadecanoate?
The InChIKey is QLZDFEJTSGUHBT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H44O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)26-20-21(3)27-23(25)18-5-2/h21H,4-20H2,1-3H3/t21-/m0/s1.
What are the key properties of [(2S)-2-butanoyloxypropyl] hexadecanoate?
[(2S)-2-butanoyloxypropyl] hexadecanoate has a molecular weight of 384.60 g/mol, XLogP of 6.74, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-butanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 138105943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).