(3-hexanoyloxy-2,5-dihydroxynonadecyl) hexanoate

C31H60O6 — CID 141030680

IUPAC(3-hexanoyloxy-2,5-dihydroxynonadecyl) hexanoate
SMILESCCCCCCCCCCCCCCC(O)CC(OC(=O)CCCCC)C(O)COC(=O)CCCCC
InChIInChI=1S/C31H60O6/c1-4-7-10-11-12-13-14-15-16-17-18-21-22-27(32)25-29(37-31(35)24-20-9-6-3)28(33)26-36-30(34)23-19-8-5-2/h27-29,32-33H,4-26H2,1-3H3
InChIKeyMLAUWHNPUUTZHL-UHFFFAOYSA-N
MW528.82 g/mol
LogP7.81
Rot. Bonds27

About (3-hexanoyloxy-2,5-dihydroxynonadecyl) hexanoate

(3-hexanoyloxy-2,5-dihydroxynonadecyl) hexanoate (PubChem CID 141030680) has the molecular formula C31H60O6 and a molecular weight of 528.82 g/mol. Its IUPAC name is (3-hexanoyloxy-2,5-dihydroxynonadecyl) hexanoate.

Molecular Properties

Compound Name(3-hexanoyloxy-2,5-dihydroxynonadecyl) hexanoate
PubChem CID141030680
Molecular FormulaC31H60O6
Molecular Weight528.82 g/mol
Exact Mass528.44
IUPAC Name(3-hexanoyloxy-2,5-dihydroxynonadecyl) hexanoate
SMILESCCCCCCCCCCCCCCC(O)CC(OC(=O)CCCCC)C(O)COC(=O)CCCCC
InChIInChI=1S/C31H60O6/c1-4-7-10-11-12-13-14-15-16-17-18-21-22-27(32)25-29(37-31(35)24-20-9-6-3)28(33)26-36-30(34)23-19-8-5-2/h27-29,32-33H,4-26H2,1-3H3
InChIKeyMLAUWHNPUUTZHL-UHFFFAOYSA-N
XLogP7.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.82
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxynonyl octanoate
CID 141214570
2-hydroxydodecyl hexadecanoate
CID 150178646
[5,6-dihydroxy-2,3-di(octanoyloxy)hexyl] octanoate
CID 54500503
[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate
CID 99712599
2-hydroxyhexyl icosanoate
CID 178043502
2,3-dihydroxypropyl 9,10,11-tri(octanoyloxy)undecanoate
CID 90723912
[(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate
CID 91272462
2-heptylundecyl 12-hydroxyoctadecanoate
CID 71587273
[3-(9,10-dihydroxydecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate
CID 118408449
15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate
CID 155928861
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109

Frequently Asked Questions

What is the IUPAC name of (3-hexanoyloxy-2,5-dihydroxynonadecyl) hexanoate?
The IUPAC name of (3-hexanoyloxy-2,5-dihydroxynonadecyl) hexanoate (CID 141030680) is (3-hexanoyloxy-2,5-dihydroxynonadecyl) hexanoate.
What is the SMILES notation for (3-hexanoyloxy-2,5-dihydroxynonadecyl) hexanoate?
The canonical SMILES for (3-hexanoyloxy-2,5-dihydroxynonadecyl) hexanoate is CCCCCCCCCCCCCCC(O)CC(OC(=O)CCCCC)C(O)COC(=O)CCCCC.
What is the InChIKey of (3-hexanoyloxy-2,5-dihydroxynonadecyl) hexanoate?
The InChIKey is MLAUWHNPUUTZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O6/c1-4-7-10-11-12-13-14-15-16-17-18-21-22-27(32)25-29(37-31(35)24-20-9-6-3)28(33)26-36-30(34)23-19-8-5-2/h27-29,32-33H,4-26H2,1-3H3.
What are the key properties of (3-hexanoyloxy-2,5-dihydroxynonadecyl) hexanoate?
(3-hexanoyloxy-2,5-dihydroxynonadecyl) hexanoate has a molecular weight of 528.82 g/mol, XLogP of 7.81, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexanoyloxy-2,5-dihydroxynonadecyl) hexanoate is sourced from PubChem (CID 141030680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).