[11-hydroxy-6-(5-hydroxypentyl)-2,6-dimethyl-5-oxoundecyl] 3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)-2-methylpropanoate

C29H56O9 — CID 170025611

IUPAC[11-hydroxy-6-(5-hydroxypentyl)-2,6-dimethyl-5-oxoundecyl] 3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)-2-methylpropanoate
SMILESCC(CCC(=O)C(C)(CCCCCO)CCCCCO)COC(=O)C(C)(COCCCO)COCCCO
InChIInChI=1S/C29H56O9/c1-25(12-13-26(34)28(2,14-6-4-8-16-30)15-7-5-9-17-31)22-38-27(35)29(3,23-36-20-10-18-32)24-37-21-11-19-33/h25,30-33H,4-24H2,1-3H3
InChIKeySCOKHAOOUJNGSD-UHFFFAOYSA-N
MW548.76 g/mol
LogP3.43
Rot. Bonds27

About [11-hydroxy-6-(5-hydroxypentyl)-2,6-dimethyl-5-oxoundecyl] 3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)-2-methylpropanoate

[11-hydroxy-6-(5-hydroxypentyl)-2,6-dimethyl-5-oxoundecyl] 3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)-2-methylpropanoate (PubChem CID 170025611) has the molecular formula C29H56O9 and a molecular weight of 548.76 g/mol. Its IUPAC name is [11-hydroxy-6-(5-hydroxypentyl)-2,6-dimethyl-5-oxoundecyl] 3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)-2-methylpropanoate.

Molecular Properties

Compound Name[11-hydroxy-6-(5-hydroxypentyl)-2,6-dimethyl-5-oxoundecyl] 3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)-2-methylpropanoate
PubChem CID170025611
Molecular FormulaC29H56O9
Molecular Weight548.76 g/mol
Exact Mass548.39
IUPAC Name[11-hydroxy-6-(5-hydroxypentyl)-2,6-dimethyl-5-oxoundecyl] 3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)-2-methylpropanoate
SMILESCC(CCC(=O)C(C)(CCCCCO)CCCCCO)COC(=O)C(C)(COCCCO)COCCCO
InChIInChI=1S/C29H56O9/c1-25(12-13-26(34)28(2,14-6-4-8-16-30)15-7-5-9-17-31)22-38-27(35)29(3,23-36-20-10-18-32)24-37-21-11-19-33/h25,30-33H,4-24H2,1-3H3
InChIKeySCOKHAOOUJNGSD-UHFFFAOYSA-N
XLogP3.43
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.76
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-methylundecyl 2-methyl-2-nonyl-4-propyltetradecanoate
CID 175151526
[5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate
CID 151303076
3-(14-methylhexadecoxy)propan-1-ol
CID 59379115
4-hexyl-1-hydroxy-4-methyldecan-3-one
CID 130315803
3-(2-methylhexoxy)propan-1-ol
CID 134975986
3-[3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)-2-methylpropoxy]propan-1-ol
CID 10517899
7-hydroxyheptan-2-yl (7-hydroxy-7-methyloctyl) carbonate
CID 89169022
(3-hydroxy-2-methylpropyl) 18-hydroxyoctadecanoate
CID 134251650
2-[3-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2,2-bis[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxymethyl]propoxy]ethyl 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate
CID 90339409
4-[6-(3-hydroxypropoxy)hexoxy]butan-1-ol
CID 90752305
8-hydroxy-2-methyl-2-propan-2-yloctanoic acid
CID 107704755
[6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate
CID 164962418

Frequently Asked Questions

What is the IUPAC name of [11-hydroxy-6-(5-hydroxypentyl)-2,6-dimethyl-5-oxoundecyl] 3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)-2-methylpropanoate?
The IUPAC name of [11-hydroxy-6-(5-hydroxypentyl)-2,6-dimethyl-5-oxoundecyl] 3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)-2-methylpropanoate (CID 170025611) is [11-hydroxy-6-(5-hydroxypentyl)-2,6-dimethyl-5-oxoundecyl] 3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)-2-methylpropanoate.
What is the SMILES notation for [11-hydroxy-6-(5-hydroxypentyl)-2,6-dimethyl-5-oxoundecyl] 3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)-2-methylpropanoate?
The canonical SMILES for [11-hydroxy-6-(5-hydroxypentyl)-2,6-dimethyl-5-oxoundecyl] 3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)-2-methylpropanoate is CC(CCC(=O)C(C)(CCCCCO)CCCCCO)COC(=O)C(C)(COCCCO)COCCCO.
What is the InChIKey of [11-hydroxy-6-(5-hydroxypentyl)-2,6-dimethyl-5-oxoundecyl] 3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)-2-methylpropanoate?
The InChIKey is SCOKHAOOUJNGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O9/c1-25(12-13-26(34)28(2,14-6-4-8-16-30)15-7-5-9-17-31)22-38-27(35)29(3,23-36-20-10-18-32)24-37-21-11-19-33/h25,30-33H,4-24H2,1-3H3.
What are the key properties of [11-hydroxy-6-(5-hydroxypentyl)-2,6-dimethyl-5-oxoundecyl] 3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)-2-methylpropanoate?
[11-hydroxy-6-(5-hydroxypentyl)-2,6-dimethyl-5-oxoundecyl] 3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)-2-methylpropanoate has a molecular weight of 548.76 g/mol, XLogP of 3.43, 27 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [11-hydroxy-6-(5-hydroxypentyl)-2,6-dimethyl-5-oxoundecyl] 3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)-2-methylpropanoate is sourced from PubChem (CID 170025611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).