(3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate

C30H56O6 — CID 3085368

IUPAC(3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C30H56O6/c1-4-7-10-13-14-15-16-18-20-23-29(32)35-26-27(25-34-28(31)22-19-12-9-6-3)36-30(33)24-21-17-11-8-5-2/h27H,4-26H2,1-3H3
InChIKeyQLFNMEAVIXLCHS-UHFFFAOYSA-N
MW512.77 g/mol
LogP8.24
Rot. Bonds26

About (3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate

(3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate (PubChem CID 3085368) has the molecular formula C30H56O6 and a molecular weight of 512.77 g/mol. Its IUPAC name is (3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate.

Molecular Properties

Compound Name(3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate
PubChem CID3085368
Molecular FormulaC30H56O6
Molecular Weight512.77 g/mol
Exact Mass512.41
IUPAC Name(3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C30H56O6/c1-4-7-10-13-14-15-16-18-20-23-29(32)35-26-27(25-34-28(31)22-19-12-9-6-3)36-30(33)24-21-17-11-8-5-2/h27H,4-26H2,1-3H3
InChIKeyQLFNMEAVIXLCHS-UHFFFAOYSA-N
XLogP8.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.77
LogP ≤ 58.24
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 (3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate?
The IUPAC name of (3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate (CID 3085368) is (3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate.
What is the SMILES notation for (3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate?
The canonical SMILES for (3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate is CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCCC.
What is the InChIKey of (3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate?
The InChIKey is QLFNMEAVIXLCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O6/c1-4-7-10-13-14-15-16-18-20-23-29(32)35-26-27(25-34-28(31)22-19-12-9-6-3)36-30(33)24-21-17-11-8-5-2/h27H,4-26H2,1-3H3.
What are the key properties of (3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate?
(3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate has a molecular weight of 512.77 g/mol, XLogP of 8.24, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate is sourced from PubChem (CID 3085368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).