(2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate

C36H70O5 — CID 134931177

IUPAC(2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CCO)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(38)40-33-34(31-32-37)41-36(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,37H,3-33H2,1-2H3
InChIKeyOFIFAVJKBXFZOD-UHFFFAOYSA-N
MW582.95 g/mol
LogP10.79
Rot. Bonds33

About (2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate

(2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate (PubChem CID 134931177) has the molecular formula C36H70O5 and a molecular weight of 582.95 g/mol. Its IUPAC name is (2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate.

Molecular Properties

Compound Name(2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate
PubChem CID134931177
Molecular FormulaC36H70O5
Molecular Weight582.95 g/mol
Exact Mass582.52
IUPAC Name(2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CCO)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(38)40-33-34(31-32-37)41-36(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,37H,3-33H2,1-2H3
InChIKeyOFIFAVJKBXFZOD-UHFFFAOYSA-N
XLogP10.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.95
LogP ≤ 510.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-undecanoyloxyhexyl undecanoate
CID 71464932
[(2R)-1-heptadecanoyloxy-3-hexadecanoyloxypropan-2-yl] nonadecanoate
CID 131815042
[(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] tetradecanoate
CID 131805351
(2-henicosanoyloxy-3-nonanoyloxypropyl) hexatriacontanoate
CID 164501169
[(2S)-1-decanoyloxy-3-hexadecanoyloxypropan-2-yl] icosanoate
CID 131777975
2,3-di(heptadecanoyloxy)propyl octacosanoate
CID 165202616
[(2S)-1-henicosanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate
CID 131811423
1,3-di(hexadecanoyloxy)propan-2-yl docosanoate
CID 131755057
(3-icosanoyloxy-2-pentacosanoyloxypropyl) nonacosanoate
CID 165302598
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290

Frequently Asked Questions

What is the IUPAC name of (2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate?
The IUPAC name of (2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate (CID 134931177) is (2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate.
What is the SMILES notation for (2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate?
The canonical SMILES for (2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(CCO)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate?
The InChIKey is OFIFAVJKBXFZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(38)40-33-34(31-32-37)41-36(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,37H,3-33H2,1-2H3.
What are the key properties of (2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate?
(2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate has a molecular weight of 582.95 g/mol, XLogP of 10.79, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate is sourced from PubChem (CID 134931177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).