1-heptadecanoyloxybutan-2-yl octadecanoate

C39H76O4 — CID 70695679

IUPAC1-heptadecanoyloxybutan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CC)COC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H76O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41)43-37(6-3)36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h37H,4-36H2,1-3H3
InChIKeyUWQWZVLNEQFMME-UHFFFAOYSA-N
MW609.03 g/mol
LogP12.98
Rot. Bonds35

About 1-heptadecanoyloxybutan-2-yl octadecanoate

1-heptadecanoyloxybutan-2-yl octadecanoate (PubChem CID 70695679) has the molecular formula C39H76O4 and a molecular weight of 609.03 g/mol. Its IUPAC name is 1-heptadecanoyloxybutan-2-yl octadecanoate.

Molecular Properties

Compound Name1-heptadecanoyloxybutan-2-yl octadecanoate
PubChem CID70695679
Molecular FormulaC39H76O4
Molecular Weight609.03 g/mol
Exact Mass608.57
IUPAC Name1-heptadecanoyloxybutan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CC)COC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H76O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41)43-37(6-3)36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h37H,4-36H2,1-3H3
InChIKeyUWQWZVLNEQFMME-UHFFFAOYSA-N
XLogP12.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.03
LogP ≤ 512.98
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

2-heptadecanoyloxybutyl heptadecanoate
CID 59907199
(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
[(2R)-1-octanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate
CID 131811284
(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944

Frequently Asked Questions

What is the IUPAC name of 1-heptadecanoyloxybutan-2-yl octadecanoate?
The IUPAC name of 1-heptadecanoyloxybutan-2-yl octadecanoate (CID 70695679) is 1-heptadecanoyloxybutan-2-yl octadecanoate.
What is the SMILES notation for 1-heptadecanoyloxybutan-2-yl octadecanoate?
The canonical SMILES for 1-heptadecanoyloxybutan-2-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(CC)COC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 1-heptadecanoyloxybutan-2-yl octadecanoate?
The InChIKey is UWQWZVLNEQFMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41)43-37(6-3)36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h37H,4-36H2,1-3H3.
What are the key properties of 1-heptadecanoyloxybutan-2-yl octadecanoate?
1-heptadecanoyloxybutan-2-yl octadecanoate has a molecular weight of 609.03 g/mol, XLogP of 12.98, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadecanoyloxybutan-2-yl octadecanoate is sourced from PubChem (CID 70695679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).