3-O-[[6-hydroxy-7-(3-oxo-3-propoxypropanoyl)oxydodecanoyl]oxymethyl] 1-O-propyl propanedioate

C25H42O11 — CID 118013041

IUPAC3-O-[[6-hydroxy-7-(3-oxo-3-propoxypropanoyl)oxydodecanoyl]oxymethyl] 1-O-propyl propanedioate
SMILESCCCCCC(OC(=O)CC(=O)OCCC)C(O)CCCCC(=O)OCOC(=O)CC(=O)OCCC
InChIInChI=1S/C25H42O11/c1-4-7-8-12-20(36-25(31)17-23(29)33-15-6-3)19(26)11-9-10-13-21(27)34-18-35-24(30)16-22(28)32-14-5-2/h19-20,26H,4-18H2,1-3H3
InChIKeyDTFZQCNJXZYFHG-UHFFFAOYSA-N
MW518.60 g/mol
LogP3.13
Rot. Bonds21

About 3-O-[[6-hydroxy-7-(3-oxo-3-propoxypropanoyl)oxydodecanoyl]oxymethyl] 1-O-propyl propanedioate

3-O-[[6-hydroxy-7-(3-oxo-3-propoxypropanoyl)oxydodecanoyl]oxymethyl] 1-O-propyl propanedioate (PubChem CID 118013041) has the molecular formula C25H42O11 and a molecular weight of 518.60 g/mol. Its IUPAC name is 3-O-[[6-hydroxy-7-(3-oxo-3-propoxypropanoyl)oxydodecanoyl]oxymethyl] 1-O-propyl propanedioate.

Molecular Properties

Compound Name3-O-[[6-hydroxy-7-(3-oxo-3-propoxypropanoyl)oxydodecanoyl]oxymethyl] 1-O-propyl propanedioate
PubChem CID118013041
Molecular FormulaC25H42O11
Molecular Weight518.60 g/mol
Exact Mass518.27
IUPAC Name3-O-[[6-hydroxy-7-(3-oxo-3-propoxypropanoyl)oxydodecanoyl]oxymethyl] 1-O-propyl propanedioate
SMILESCCCCCC(OC(=O)CC(=O)OCCC)C(O)CCCCC(=O)OCOC(=O)CC(=O)OCCC
InChIInChI=1S/C25H42O11/c1-4-7-8-12-20(36-25(31)17-23(29)33-15-6-3)19(26)11-9-10-13-21(27)34-18-35-24(30)16-22(28)32-14-5-2/h19-20,26H,4-18H2,1-3H3
InChIKeyDTFZQCNJXZYFHG-UHFFFAOYSA-N
XLogP3.13
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-O-[[6-hydroxy-7-(3-oxo-3-propoxypropanoyl)oxydodecanoyl]oxymethyl] 1-O-propyl propanedioate with MolForge

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Related Compounds

propyl 5-[[(12-hydroxy-13-propanoyloxyoctadecanoyl)amino]methylamino]-5-oxopentanoate
CID 167643844
5-O-[7-hydroxy-12-[[(6-hydroxy-7-propanoyloxydodecanoyl)amino]methylamino]-12-oxododecan-6-yl] 1-O-propyl pentanedioate
CID 118032760
15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
butyl 7-butoxy-8-hydroxyoctadecanoate
CID 18172628
9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid
CID 166582249
9,10-di(undecanoyloxy)octadecyl undecanoate
CID 91163817
6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid
CID 166582005
3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate
CID 87106037
2-[5-[7-hydroxy-18-[10-[[12-hydroxy-13-[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]oxyoctadecanoyl]amino]decylamino]-18-oxooctadecan-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride
CID 163833432
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
propyl docosanoate
CID 3015299
butyl 10-(2-ethylhexoxy)-9-hydroxyoctadecanoate
CID 102042364

Frequently Asked Questions

What is the IUPAC name of 3-O-[[6-hydroxy-7-(3-oxo-3-propoxypropanoyl)oxydodecanoyl]oxymethyl] 1-O-propyl propanedioate?
The IUPAC name of 3-O-[[6-hydroxy-7-(3-oxo-3-propoxypropanoyl)oxydodecanoyl]oxymethyl] 1-O-propyl propanedioate (CID 118013041) is 3-O-[[6-hydroxy-7-(3-oxo-3-propoxypropanoyl)oxydodecanoyl]oxymethyl] 1-O-propyl propanedioate.
What is the SMILES notation for 3-O-[[6-hydroxy-7-(3-oxo-3-propoxypropanoyl)oxydodecanoyl]oxymethyl] 1-O-propyl propanedioate?
The canonical SMILES for 3-O-[[6-hydroxy-7-(3-oxo-3-propoxypropanoyl)oxydodecanoyl]oxymethyl] 1-O-propyl propanedioate is CCCCCC(OC(=O)CC(=O)OCCC)C(O)CCCCC(=O)OCOC(=O)CC(=O)OCCC.
What is the InChIKey of 3-O-[[6-hydroxy-7-(3-oxo-3-propoxypropanoyl)oxydodecanoyl]oxymethyl] 1-O-propyl propanedioate?
The InChIKey is DTFZQCNJXZYFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O11/c1-4-7-8-12-20(36-25(31)17-23(29)33-15-6-3)19(26)11-9-10-13-21(27)34-18-35-24(30)16-22(28)32-14-5-2/h19-20,26H,4-18H2,1-3H3.
What are the key properties of 3-O-[[6-hydroxy-7-(3-oxo-3-propoxypropanoyl)oxydodecanoyl]oxymethyl] 1-O-propyl propanedioate?
3-O-[[6-hydroxy-7-(3-oxo-3-propoxypropanoyl)oxydodecanoyl]oxymethyl] 1-O-propyl propanedioate has a molecular weight of 518.60 g/mol, XLogP of 3.13, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[[6-hydroxy-7-(3-oxo-3-propoxypropanoyl)oxydodecanoyl]oxymethyl] 1-O-propyl propanedioate is sourced from PubChem (CID 118013041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).