2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate

C51H94O9 — CID 10395776

IUPAC2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate
SMILESCCCCCCCCCCCCOc1cc(C(=O)OCCOCCOCCOCCO)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C51H94O9/c1-4-7-10-13-16-19-22-25-28-31-35-57-48-45-47(51(53)60-44-43-56-42-41-55-40-39-54-38-34-52)46-49(58-36-32-29-26-23-20-17-14-11-8-5-2)50(48)59-37-33-30-27-24-21-18-15-12-9-6-3/h45-46,52H,4-44H2,1-3H3
InChIKeyIYYPIEQBVXCRJE-UHFFFAOYSA-N
MW851.30 g/mol
LogP13.78
Rot. Bonds48

About 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate

2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate (PubChem CID 10395776) has the molecular formula C51H94O9 and a molecular weight of 851.30 g/mol. Its IUPAC name is 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate.

Molecular Properties

Compound Name2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate
PubChem CID10395776
Molecular FormulaC51H94O9
Molecular Weight851.30 g/mol
Exact Mass850.69
IUPAC Name2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate
SMILESCCCCCCCCCCCCOc1cc(C(=O)OCCOCCOCCOCCO)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C51H94O9/c1-4-7-10-13-16-19-22-25-28-31-35-57-48-45-47(51(53)60-44-43-56-42-41-55-40-39-54-38-34-52)46-49(58-36-32-29-26-23-20-17-14-11-8-5-2)50(48)59-37-33-30-27-24-21-18-15-12-9-6-3/h45-46,52H,4-44H2,1-3H3
InChIKeyIYYPIEQBVXCRJE-UHFFFAOYSA-N
XLogP13.78
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds48
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.30
LogP ≤ 513.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate
CID 102270700
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate
CID 10328859
6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate
CID 101262341
ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate
CID 159904194
2-hexoxyethyl 3,5-dimethylbenzoate
CID 140608548
[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,4,5-trioctadecoxybenzoate
CID 153328104
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
dodecyl 3,4,5-tris(2,3-dihydroxypropoxy)benzoate
CID 101074650
propanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate
CID 153328133

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate?
The IUPAC name of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate (CID 10395776) is 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate.
What is the SMILES notation for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate?
The canonical SMILES for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate is CCCCCCCCCCCCOc1cc(C(=O)OCCOCCOCCOCCO)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate?
The InChIKey is IYYPIEQBVXCRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H94O9/c1-4-7-10-13-16-19-22-25-28-31-35-57-48-45-47(51(53)60-44-43-56-42-41-55-40-39-54-38-34-52)46-49(58-36-32-29-26-23-20-17-14-11-8-5-2)50(48)59-37-33-30-27-24-21-18-15-12-9-6-3/h45-46,52H,4-44H2,1-3H3.
What are the key properties of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate?
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate has a molecular weight of 851.30 g/mol, XLogP of 13.78, 48 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate is sourced from PubChem (CID 10395776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).