[3-(4-hydroxy-4-propoxybutanoyl)oxy-2-tetradecanoyloxypropyl] tetradecanoate

C38H72O8 — CID 90120680

IUPAC[3-(4-hydroxy-4-propoxybutanoyl)oxy-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(O)OCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C38H72O8/c1-4-7-9-11-13-15-17-19-21-23-25-27-35(39)44-32-34(33-45-37(41)30-29-36(40)43-31-6-3)46-38(42)28-26-24-22-20-18-16-14-12-10-8-5-2/h34,36,40H,4-33H2,1-3H3
InChIKeyGGUJHQOLTWRKOV-UHFFFAOYSA-N
MW656.99 g/mol
LogP9.91
Rot. Bonds35

About [3-(4-hydroxy-4-propoxybutanoyl)oxy-2-tetradecanoyloxypropyl] tetradecanoate

[3-(4-hydroxy-4-propoxybutanoyl)oxy-2-tetradecanoyloxypropyl] tetradecanoate (PubChem CID 90120680) has the molecular formula C38H72O8 and a molecular weight of 656.99 g/mol. Its IUPAC name is [3-(4-hydroxy-4-propoxybutanoyl)oxy-2-tetradecanoyloxypropyl] tetradecanoate.

Molecular Properties

Compound Name[3-(4-hydroxy-4-propoxybutanoyl)oxy-2-tetradecanoyloxypropyl] tetradecanoate
PubChem CID90120680
Molecular FormulaC38H72O8
Molecular Weight656.99 g/mol
Exact Mass656.52
IUPAC Name[3-(4-hydroxy-4-propoxybutanoyl)oxy-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(O)OCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C38H72O8/c1-4-7-9-11-13-15-17-19-21-23-25-27-35(39)44-32-34(33-45-37(41)30-29-36(40)43-31-6-3)46-38(42)28-26-24-22-20-18-16-14-12-10-8-5-2/h34,36,40H,4-33H2,1-3H3
InChIKeyGGUJHQOLTWRKOV-UHFFFAOYSA-N
XLogP9.91
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.99
LogP ≤ 59.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(4-hydroxy-4-propoxybutanoyl)oxy-2-tetradecanoyloxypropyl] tetradecanoate?
The IUPAC name of [3-(4-hydroxy-4-propoxybutanoyl)oxy-2-tetradecanoyloxypropyl] tetradecanoate (CID 90120680) is [3-(4-hydroxy-4-propoxybutanoyl)oxy-2-tetradecanoyloxypropyl] tetradecanoate.
What is the SMILES notation for [3-(4-hydroxy-4-propoxybutanoyl)oxy-2-tetradecanoyloxypropyl] tetradecanoate?
The canonical SMILES for [3-(4-hydroxy-4-propoxybutanoyl)oxy-2-tetradecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(O)OCCC)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [3-(4-hydroxy-4-propoxybutanoyl)oxy-2-tetradecanoyloxypropyl] tetradecanoate?
The InChIKey is GGUJHQOLTWRKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72O8/c1-4-7-9-11-13-15-17-19-21-23-25-27-35(39)44-32-34(33-45-37(41)30-29-36(40)43-31-6-3)46-38(42)28-26-24-22-20-18-16-14-12-10-8-5-2/h34,36,40H,4-33H2,1-3H3.
What are the key properties of [3-(4-hydroxy-4-propoxybutanoyl)oxy-2-tetradecanoyloxypropyl] tetradecanoate?
[3-(4-hydroxy-4-propoxybutanoyl)oxy-2-tetradecanoyloxypropyl] tetradecanoate has a molecular weight of 656.99 g/mol, XLogP of 9.91, 35 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxy-4-propoxybutanoyl)oxy-2-tetradecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 90120680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).