[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3,3-tetrakis(decan-2-yl)tetradecanoate

C59H118O5 — CID 141177253

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3,3-tetrakis(decan-2-yl)tetradecanoate
SMILESCCCCCCCCCCCC(C(C)CCCCCCCC)(C(C)CCCCCCCC)C(C(=O)OCC(CO)(CO)CO)(C(C)CCCCCCCC)C(C)CCCCCCCC
InChIInChI=1S/C59H118O5/c1-10-15-20-25-30-31-32-37-42-47-58(52(6)43-38-33-26-21-16-11-2,53(7)44-39-34-27-22-17-12-3)59(54(8)45-40-35-28-23-18-13-4,55(9)46-41-36-29-24-19-14-5)56(63)64-51-57(48-60,49-61)50-62/h52-55,60-62H,10-51H2,1-9H3
InChIKeyWNGNWHBDZGKBEF-UHFFFAOYSA-N
MW907.59 g/mol
LogP17.93
Rot. Bonds49

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3,3-tetrakis(decan-2-yl)tetradecanoate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3,3-tetrakis(decan-2-yl)tetradecanoate (PubChem CID 141177253) has the molecular formula C59H118O5 and a molecular weight of 907.59 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3,3-tetrakis(decan-2-yl)tetradecanoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3,3-tetrakis(decan-2-yl)tetradecanoate
PubChem CID141177253
Molecular FormulaC59H118O5
Molecular Weight907.59 g/mol
Exact Mass906.90
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3,3-tetrakis(decan-2-yl)tetradecanoate
SMILESCCCCCCCCCCCC(C(C)CCCCCCCC)(C(C)CCCCCCCC)C(C(=O)OCC(CO)(CO)CO)(C(C)CCCCCCCC)C(C)CCCCCCCC
InChIInChI=1S/C59H118O5/c1-10-15-20-25-30-31-32-37-42-47-58(52(6)43-38-33-26-21-16-11-2,53(7)44-39-34-27-22-17-12-3)59(54(8)45-40-35-28-23-18-13-4,55(9)46-41-36-29-24-19-14-5)56(63)64-51-57(48-60,49-61)50-62/h52-55,60-62H,10-51H2,1-9H3
InChIKeyWNGNWHBDZGKBEF-UHFFFAOYSA-N
XLogP17.93
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds49
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.59
LogP ≤ 517.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-trioctadecylhenicosanoate
CID 142637799
2-hydroxyethyl 2,2-di(heptan-2-yl)undecanoate
CID 21275971
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate
CID 20793361
methyl 2,2,3-trimethylhexadecanoate
CID 87793421
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
acetic acid;2,3-dimethylundecan-2-amine
CID 173175122
2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol
CID 175092551
10,10-dimethoxy-9-methyloctacosane
CID 151883229
7,7-dimethoxy-8-methylhexadecane
CID 150332936

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3,3-tetrakis(decan-2-yl)tetradecanoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3,3-tetrakis(decan-2-yl)tetradecanoate (CID 141177253) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3,3-tetrakis(decan-2-yl)tetradecanoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3,3-tetrakis(decan-2-yl)tetradecanoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3,3-tetrakis(decan-2-yl)tetradecanoate is CCCCCCCCCCCC(C(C)CCCCCCCC)(C(C)CCCCCCCC)C(C(=O)OCC(CO)(CO)CO)(C(C)CCCCCCCC)C(C)CCCCCCCC.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3,3-tetrakis(decan-2-yl)tetradecanoate?
The InChIKey is WNGNWHBDZGKBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H118O5/c1-10-15-20-25-30-31-32-37-42-47-58(52(6)43-38-33-26-21-16-11-2,53(7)44-39-34-27-22-17-12-3)59(54(8)45-40-35-28-23-18-13-4,55(9)46-41-36-29-24-19-14-5)56(63)64-51-57(48-60,49-61)50-62/h52-55,60-62H,10-51H2,1-9H3.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3,3-tetrakis(decan-2-yl)tetradecanoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3,3-tetrakis(decan-2-yl)tetradecanoate has a molecular weight of 907.59 g/mol, XLogP of 17.93, 49 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3,3-tetrakis(decan-2-yl)tetradecanoate is sourced from PubChem (CID 141177253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).