[(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate

C33H62O6 — CID 146171230

IUPAC[(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCC
InChIInChI=1S/C33H62O6/c1-4-7-10-13-15-16-17-19-21-24-26-32(35)38-29-30(39-33(36)27-22-12-9-6-3)28-37-31(34)25-23-20-18-14-11-8-5-2/h30H,4-29H2,1-3H3/t30-/m0/s1
InChIKeyRXULNZLGTKAIAF-PMERELPUSA-N
MW554.85 g/mol
LogP9.41
Rot. Bonds29

About [(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate

[(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate (PubChem CID 146171230) has the molecular formula C33H62O6 and a molecular weight of 554.85 g/mol. Its IUPAC name is [(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate.

Molecular Properties

Compound Name[(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate
PubChem CID146171230
Molecular FormulaC33H62O6
Molecular Weight554.85 g/mol
Exact Mass554.45
IUPAC Name[(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCC
InChIInChI=1S/C33H62O6/c1-4-7-10-13-15-16-17-19-21-24-26-32(35)38-29-30(39-33(36)27-22-12-9-6-3)28-37-31(34)25-23-20-18-14-11-8-5-2/h30H,4-29H2,1-3H3/t30-/m0/s1
InChIKeyRXULNZLGTKAIAF-PMERELPUSA-N
XLogP9.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.85
LogP ≤ 59.41
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)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate?
The IUPAC name of [(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate (CID 146171230) is [(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate.
What is the SMILES notation for [(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate?
The canonical SMILES for [(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate is CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCC.
What is the InChIKey of [(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate?
The InChIKey is RXULNZLGTKAIAF-PMERELPUSA-N. The full InChI is InChI=1S/C33H62O6/c1-4-7-10-13-15-16-17-19-21-24-26-32(35)38-29-30(39-33(36)27-22-12-9-6-3)28-37-31(34)25-23-20-18-14-11-8-5-2/h30H,4-29H2,1-3H3/t30-/m0/s1.
What are the key properties of [(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate?
[(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate has a molecular weight of 554.85 g/mol, XLogP of 9.41, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate is sourced from PubChem (CID 146171230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).