2-heptadecanoyloxybutyl heptadecanoate

C38H74O4 — CID 59907199

IUPAC2-heptadecanoyloxybutyl heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OCC(CC)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H74O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36(6-3)42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h36H,4-35H2,1-3H3
InChIKeyIIVXQBLVZPUMRI-UHFFFAOYSA-N
MW595.01 g/mol
LogP12.59
Rot. Bonds34

About 2-heptadecanoyloxybutyl heptadecanoate

2-heptadecanoyloxybutyl heptadecanoate (PubChem CID 59907199) has the molecular formula C38H74O4 and a molecular weight of 595.01 g/mol. Its IUPAC name is 2-heptadecanoyloxybutyl heptadecanoate.

Molecular Properties

Compound Name2-heptadecanoyloxybutyl heptadecanoate
PubChem CID59907199
Molecular FormulaC38H74O4
Molecular Weight595.01 g/mol
Exact Mass594.56
IUPAC Name2-heptadecanoyloxybutyl heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OCC(CC)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H74O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36(6-3)42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h36H,4-35H2,1-3H3
InChIKeyIIVXQBLVZPUMRI-UHFFFAOYSA-N
XLogP12.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-heptadecanoyloxybutan-2-yl octadecanoate
CID 70695679
[(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
[(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate
CID 131812021
(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

Frequently Asked Questions

What is the IUPAC name of 2-heptadecanoyloxybutyl heptadecanoate?
The IUPAC name of 2-heptadecanoyloxybutyl heptadecanoate (CID 59907199) is 2-heptadecanoyloxybutyl heptadecanoate.
What is the SMILES notation for 2-heptadecanoyloxybutyl heptadecanoate?
The canonical SMILES for 2-heptadecanoyloxybutyl heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OCC(CC)OC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-heptadecanoyloxybutyl heptadecanoate?
The InChIKey is IIVXQBLVZPUMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36(6-3)42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h36H,4-35H2,1-3H3.
What are the key properties of 2-heptadecanoyloxybutyl heptadecanoate?
2-heptadecanoyloxybutyl heptadecanoate has a molecular weight of 595.01 g/mol, XLogP of 12.59, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecanoyloxybutyl heptadecanoate is sourced from PubChem (CID 59907199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).