2,3-di(butanoyloxy)propyl 5,6,7-tri(propanoyloxy)heptanoate

C27H44O12 — CID 19426517

IUPAC2,3-di(butanoyloxy)propyl 5,6,7-tri(propanoyloxy)heptanoate
SMILESCCCC(=O)OCC(COC(=O)CCCC(OC(=O)CC)C(COC(=O)CC)OC(=O)CC)OC(=O)CCC
InChIInChI=1S/C27H44O12/c1-6-12-25(31)34-16-19(37-27(33)13-7-2)17-35-26(32)15-11-14-20(38-23(29)9-4)21(39-24(30)10-5)18-36-22(28)8-3/h19-21H,6-18H2,1-5H3
InChIKeyHTMXQXUABZXYRJ-UHFFFAOYSA-N
MW560.64 g/mol
LogP3.35
Rot. Bonds21

About 2,3-di(butanoyloxy)propyl 5,6,7-tri(propanoyloxy)heptanoate

2,3-di(butanoyloxy)propyl 5,6,7-tri(propanoyloxy)heptanoate (PubChem CID 19426517) has the molecular formula C27H44O12 and a molecular weight of 560.64 g/mol. Its IUPAC name is 2,3-di(butanoyloxy)propyl 5,6,7-tri(propanoyloxy)heptanoate.

Molecular Properties

Compound Name2,3-di(butanoyloxy)propyl 5,6,7-tri(propanoyloxy)heptanoate
PubChem CID19426517
Molecular FormulaC27H44O12
Molecular Weight560.64 g/mol
Exact Mass560.28
IUPAC Name2,3-di(butanoyloxy)propyl 5,6,7-tri(propanoyloxy)heptanoate
SMILESCCCC(=O)OCC(COC(=O)CCCC(OC(=O)CC)C(COC(=O)CC)OC(=O)CC)OC(=O)CCC
InChIInChI=1S/C27H44O12/c1-6-12-25(31)34-16-19(37-27(33)13-7-2)17-35-26(32)15-11-14-20(38-23(29)9-4)21(39-24(30)10-5)18-36-22(28)8-3/h19-21H,6-18H2,1-5H3
InChIKeyHTMXQXUABZXYRJ-UHFFFAOYSA-N
XLogP3.35
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2,3-di(propanoyloxy)propyl decanoate
CID 87100214
1,3-di(propanoyloxy)propan-2-yl decanoate
CID 87100213
1,3-di(propanoyloxy)propan-2-yl tetradecanoate
CID 87248949
[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
CID 551549
(3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate
CID 545606
[(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate
CID 131778846
(3-hexadecanoyloxy-2-octadecanoyloxypropyl) heptatriacontanoate
CID 165181713
(2-pentacosanoyloxy-3-pentadecanoyloxypropyl) tritriacontanoate
CID 165217744
(2-docosanoyloxy-3-octadecanoyloxypropyl) nonacosanoate
CID 165249616
[(2S)-1-decanoyloxy-3-dodecanoyloxypropan-2-yl] heptadecanoate
CID 131778174
[(2S)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] hexadecanoate
CID 131805416
[(2R)-2-octanoyloxy-3-tridecanoyloxypropyl] icosanoate
CID 131771263

Frequently Asked Questions

What is the IUPAC name of 2,3-di(butanoyloxy)propyl 5,6,7-tri(propanoyloxy)heptanoate?
The IUPAC name of 2,3-di(butanoyloxy)propyl 5,6,7-tri(propanoyloxy)heptanoate (CID 19426517) is 2,3-di(butanoyloxy)propyl 5,6,7-tri(propanoyloxy)heptanoate.
What is the SMILES notation for 2,3-di(butanoyloxy)propyl 5,6,7-tri(propanoyloxy)heptanoate?
The canonical SMILES for 2,3-di(butanoyloxy)propyl 5,6,7-tri(propanoyloxy)heptanoate is CCCC(=O)OCC(COC(=O)CCCC(OC(=O)CC)C(COC(=O)CC)OC(=O)CC)OC(=O)CCC.
What is the InChIKey of 2,3-di(butanoyloxy)propyl 5,6,7-tri(propanoyloxy)heptanoate?
The InChIKey is HTMXQXUABZXYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O12/c1-6-12-25(31)34-16-19(37-27(33)13-7-2)17-35-26(32)15-11-14-20(38-23(29)9-4)21(39-24(30)10-5)18-36-22(28)8-3/h19-21H,6-18H2,1-5H3.
What are the key properties of 2,3-di(butanoyloxy)propyl 5,6,7-tri(propanoyloxy)heptanoate?
2,3-di(butanoyloxy)propyl 5,6,7-tri(propanoyloxy)heptanoate has a molecular weight of 560.64 g/mol, XLogP of 3.35, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(butanoyloxy)propyl 5,6,7-tri(propanoyloxy)heptanoate is sourced from PubChem (CID 19426517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).