[(2S)-2-dodecanoyloxy-3-octanoyloxypropyl] pentadecanoate

C38H72O6 — CID 131778992

IUPAC[(2S)-2-dodecanoyloxy-3-octanoyloxypropyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C38H72O6/c1-4-7-10-13-15-17-18-19-21-22-25-28-31-37(40)43-34-35(33-42-36(39)30-27-24-12-9-6-3)44-38(41)32-29-26-23-20-16-14-11-8-5-2/h35H,4-34H2,1-3H3/t35-/m0/s1
InChIKeyKNWZYMZFRYHFQP-DHUJRADRSA-N
MW624.99 g/mol
LogP11.36
Rot. Bonds34

About [(2S)-2-dodecanoyloxy-3-octanoyloxypropyl] pentadecanoate

[(2S)-2-dodecanoyloxy-3-octanoyloxypropyl] pentadecanoate (PubChem CID 131778992) has the molecular formula C38H72O6 and a molecular weight of 624.99 g/mol. Its IUPAC name is [(2S)-2-dodecanoyloxy-3-octanoyloxypropyl] pentadecanoate.

Molecular Properties

Compound Name[(2S)-2-dodecanoyloxy-3-octanoyloxypropyl] pentadecanoate
PubChem CID131778992
Molecular FormulaC38H72O6
Molecular Weight624.99 g/mol
Exact Mass624.53
IUPAC Name[(2S)-2-dodecanoyloxy-3-octanoyloxypropyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C38H72O6/c1-4-7-10-13-15-17-18-19-21-22-25-28-31-37(40)43-34-35(33-42-36(39)30-27-24-12-9-6-3)44-38(41)32-29-26-23-20-16-14-11-8-5-2/h35H,4-34H2,1-3H3/t35-/m0/s1
InChIKeyKNWZYMZFRYHFQP-DHUJRADRSA-N
XLogP11.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.99
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-dodecanoyloxy-3-octanoyloxypropyl] pentadecanoate?
The IUPAC name of [(2S)-2-dodecanoyloxy-3-octanoyloxypropyl] pentadecanoate (CID 131778992) is [(2S)-2-dodecanoyloxy-3-octanoyloxypropyl] pentadecanoate.
What is the SMILES notation for [(2S)-2-dodecanoyloxy-3-octanoyloxypropyl] pentadecanoate?
The canonical SMILES for [(2S)-2-dodecanoyloxy-3-octanoyloxypropyl] pentadecanoate is CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2S)-2-dodecanoyloxy-3-octanoyloxypropyl] pentadecanoate?
The InChIKey is KNWZYMZFRYHFQP-DHUJRADRSA-N. The full InChI is InChI=1S/C38H72O6/c1-4-7-10-13-15-17-18-19-21-22-25-28-31-37(40)43-34-35(33-42-36(39)30-27-24-12-9-6-3)44-38(41)32-29-26-23-20-16-14-11-8-5-2/h35H,4-34H2,1-3H3/t35-/m0/s1.
What are the key properties of [(2S)-2-dodecanoyloxy-3-octanoyloxypropyl] pentadecanoate?
[(2S)-2-dodecanoyloxy-3-octanoyloxypropyl] pentadecanoate has a molecular weight of 624.99 g/mol, XLogP of 11.36, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-dodecanoyloxy-3-octanoyloxypropyl] pentadecanoate is sourced from PubChem (CID 131778992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).