2,3-di(butanoyloxy)propyl butanoate;octan-1-ol

C23H44O7 — CID 87449864

IUPAC2,3-di(butanoyloxy)propyl butanoate;octan-1-ol
SMILESCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC.CCCCCCCCO
InChIInChI=1S/C15H26O6.C8H18O/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2;1-2-3-4-5-6-7-8-9/h12H,4-11H2,1-3H3;9H,2-8H2,1H3
InChIKeyWJWQXXXADPKCNI-UHFFFAOYSA-N
MW432.60 g/mol
LogP4.72
Rot. Bonds17

About 2,3-di(butanoyloxy)propyl butanoate;octan-1-ol

2,3-di(butanoyloxy)propyl butanoate;octan-1-ol (PubChem CID 87449864) has the molecular formula C23H44O7 and a molecular weight of 432.60 g/mol. Its IUPAC name is 2,3-di(butanoyloxy)propyl butanoate;octan-1-ol.

Molecular Properties

Compound Name2,3-di(butanoyloxy)propyl butanoate;octan-1-ol
PubChem CID87449864
Molecular FormulaC23H44O7
Molecular Weight432.60 g/mol
Exact Mass432.31
IUPAC Name2,3-di(butanoyloxy)propyl butanoate;octan-1-ol
SMILESCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC.CCCCCCCCO
InChIInChI=1S/C15H26O6.C8H18O/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2;1-2-3-4-5-6-7-8-9/h12H,4-11H2,1-3H3;9H,2-8H2,1H3
InChIKeyWJWQXXXADPKCNI-UHFFFAOYSA-N
XLogP4.72
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2,3-di(butanoyloxy)propyl butanoate;octan-1-ol?
The IUPAC name of 2,3-di(butanoyloxy)propyl butanoate;octan-1-ol (CID 87449864) is 2,3-di(butanoyloxy)propyl butanoate;octan-1-ol.
What is the SMILES notation for 2,3-di(butanoyloxy)propyl butanoate;octan-1-ol?
The canonical SMILES for 2,3-di(butanoyloxy)propyl butanoate;octan-1-ol is CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC.CCCCCCCCO.
What is the InChIKey of 2,3-di(butanoyloxy)propyl butanoate;octan-1-ol?
The InChIKey is WJWQXXXADPKCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6.C8H18O/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2;1-2-3-4-5-6-7-8-9/h12H,4-11H2,1-3H3;9H,2-8H2,1H3.
What are the key properties of 2,3-di(butanoyloxy)propyl butanoate;octan-1-ol?
2,3-di(butanoyloxy)propyl butanoate;octan-1-ol has a molecular weight of 432.60 g/mol, XLogP of 4.72, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(butanoyloxy)propyl butanoate;octan-1-ol is sourced from PubChem (CID 87449864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).