2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethyl 3,4-didodecoxybenzoate

C48H82O14 — CID 134691712

IUPAC2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethyl 3,4-didodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)OCCOC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)cc1OCCCCCCCCCCCC
InChIInChI=1S/C48H82O14/c1-6-8-10-12-14-16-18-20-22-24-28-57-40-27-26-39(32-41(40)58-29-25-23-21-19-17-15-13-11-9-7-2)42(53)59-30-31-60-45(56)48(5,37-61-43(54)46(3,33-49)34-50)38-62-44(55)47(4,35-51)36-52/h26-27,32,49-52H,6-25,28-31,33-38H2,1-5H3
InChIKeyCDQOXWFPEWTUFT-UHFFFAOYSA-N
MW883.17 g/mol
LogP8.06
Rot. Bonds39

About 2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethyl 3,4-didodecoxybenzoate

2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethyl 3,4-didodecoxybenzoate (PubChem CID 134691712) has the molecular formula C48H82O14 and a molecular weight of 883.17 g/mol. Its IUPAC name is 2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethyl 3,4-didodecoxybenzoate.

Molecular Properties

Compound Name2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethyl 3,4-didodecoxybenzoate
PubChem CID134691712
Molecular FormulaC48H82O14
Molecular Weight883.17 g/mol
Exact Mass882.57
IUPAC Name2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethyl 3,4-didodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)OCCOC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)cc1OCCCCCCCCCCCC
InChIInChI=1S/C48H82O14/c1-6-8-10-12-14-16-18-20-22-24-28-57-40-27-26-39(32-41(40)58-29-25-23-21-19-17-15-13-11-9-7-2)42(53)59-30-31-60-45(56)48(5,37-61-43(54)46(3,33-49)34-50)38-62-44(55)47(4,35-51)36-52/h26-27,32,49-52H,6-25,28-31,33-38H2,1-5H3
InChIKeyCDQOXWFPEWTUFT-UHFFFAOYSA-N
XLogP8.06
TPSA204.58 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds39
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.17
LogP ≤ 58.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethyl 3,4-didodecoxybenzoate with MolForge

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Related Compounds

[3-[2-(3,4-didodecoxybenzoyl)oxyethoxy]-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methyl-3-oxopropyl] 2,2-dimethyl-1,3-dioxane-5-carboxylate
CID 163198880
3,4-di(tridecoxy)benzoic acid
CID 66940296
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate
CID 141363618
2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate
CID 102069172
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
ethyl 3,4-bis(3-hydroxypropoxy)benzoate
CID 66647401
[2,2-bis(azidomethyl)-3-(3,4-didodecoxybenzoyl)oxypropyl] 3,4-didodecoxybenzoate
CID 102114631
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethyl 3,4-didodecoxybenzoate?
The IUPAC name of 2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethyl 3,4-didodecoxybenzoate (CID 134691712) is 2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethyl 3,4-didodecoxybenzoate.
What is the SMILES notation for 2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethyl 3,4-didodecoxybenzoate?
The canonical SMILES for 2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethyl 3,4-didodecoxybenzoate is CCCCCCCCCCCCOc1ccc(C(=O)OCCOC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)cc1OCCCCCCCCCCCC.
What is the InChIKey of 2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethyl 3,4-didodecoxybenzoate?
The InChIKey is CDQOXWFPEWTUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H82O14/c1-6-8-10-12-14-16-18-20-22-24-28-57-40-27-26-39(32-41(40)58-29-25-23-21-19-17-15-13-11-9-7-2)42(53)59-30-31-60-45(56)48(5,37-61-43(54)46(3,33-49)34-50)38-62-44(55)47(4,35-51)36-52/h26-27,32,49-52H,6-25,28-31,33-38H2,1-5H3.
What are the key properties of 2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethyl 3,4-didodecoxybenzoate?
2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethyl 3,4-didodecoxybenzoate has a molecular weight of 883.17 g/mol, XLogP of 8.06, 39 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethyl 3,4-didodecoxybenzoate is sourced from PubChem (CID 134691712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).