1,3-di(propanoyloxy)propan-2-yl decanoate

C19H34O6 — CID 87100213

IUPAC1,3-di(propanoyloxy)propan-2-yl decanoate
SMILESCCCCCCCCCC(=O)OC(COC(=O)CC)COC(=O)CC
InChIInChI=1S/C19H34O6/c1-4-7-8-9-10-11-12-13-19(22)25-16(14-23-17(20)5-2)15-24-18(21)6-3/h16H,4-15H2,1-3H3
InChIKeyDMDBHVRDYQYFCQ-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.95
Rot. Bonds15

About 1,3-di(propanoyloxy)propan-2-yl decanoate

1,3-di(propanoyloxy)propan-2-yl decanoate (PubChem CID 87100213) has the molecular formula C19H34O6 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1,3-di(propanoyloxy)propan-2-yl decanoate.

Molecular Properties

Compound Name1,3-di(propanoyloxy)propan-2-yl decanoate
PubChem CID87100213
Molecular FormulaC19H34O6
Molecular Weight358.48 g/mol
Exact Mass358.24
IUPAC Name1,3-di(propanoyloxy)propan-2-yl decanoate
SMILESCCCCCCCCCC(=O)OC(COC(=O)CC)COC(=O)CC
InChIInChI=1S/C19H34O6/c1-4-7-8-9-10-11-12-13-19(22)25-16(14-23-17(20)5-2)15-24-18(21)6-3/h16H,4-15H2,1-3H3
InChIKeyDMDBHVRDYQYFCQ-UHFFFAOYSA-N
XLogP3.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.95
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

1,3-di(propanoyloxy)propan-2-yl tetradecanoate
CID 87248949
2,3-di(propanoyloxy)propyl decanoate
CID 87100214
[(2S)-1-heptadecanoyloxy-3-tetradecanoyloxypropan-2-yl] docosanoate
CID 131808878
(2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate
CID 165222127
(2-docosanoyloxy-3-nonadecanoyloxypropyl) dotriacontanoate
CID 165319979
(2-nonadecanoyloxy-3-octadecanoyloxypropyl) pentatriacontanoate
CID 165300955
[(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate
CID 146171230
[(2R)-3-pentadecanoyloxy-2-tetradecanoyloxypropyl] henicosanoate
CID 131773792
[(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] octadecanoate
CID 131806215
[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] docosanoate
CID 56937485
[(2R)-3-hexadecanoyloxy-2-octanoyloxypropyl] henicosanoate
CID 131772639
[(2R)-1-dodecanoyloxy-3-octanoyloxypropan-2-yl] pentadecanoate
CID 131803522

Frequently Asked Questions

What is the IUPAC name of 1,3-di(propanoyloxy)propan-2-yl decanoate?
The IUPAC name of 1,3-di(propanoyloxy)propan-2-yl decanoate (CID 87100213) is 1,3-di(propanoyloxy)propan-2-yl decanoate.
What is the SMILES notation for 1,3-di(propanoyloxy)propan-2-yl decanoate?
The canonical SMILES for 1,3-di(propanoyloxy)propan-2-yl decanoate is CCCCCCCCCC(=O)OC(COC(=O)CC)COC(=O)CC.
What is the InChIKey of 1,3-di(propanoyloxy)propan-2-yl decanoate?
The InChIKey is DMDBHVRDYQYFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O6/c1-4-7-8-9-10-11-12-13-19(22)25-16(14-23-17(20)5-2)15-24-18(21)6-3/h16H,4-15H2,1-3H3.
What are the key properties of 1,3-di(propanoyloxy)propan-2-yl decanoate?
1,3-di(propanoyloxy)propan-2-yl decanoate has a molecular weight of 358.48 g/mol, XLogP of 3.95, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propanoyloxy)propan-2-yl decanoate is sourced from PubChem (CID 87100213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).