ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate

C54H92O10 — CID 159904194

IUPACethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate
SMILESCCCCCCCCCCCCOc1cc(C(=O)OCC)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.CCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C45H82O5.C9H10O5/c1-5-9-12-15-18-21-24-27-30-33-36-48-42-39-41(45(46)47-8-4)40-43(49-37-34-31-28-25-22-19-16-13-10-6-2)44(42)50-38-35-32-29-26-23-20-17-14-11-7-3;1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h39-40H,5-38H2,1-4H3;3-4,10-12H,2H2,1H3
InChIKeyNWITVIISHVSYRG-UHFFFAOYSA-N
MW901.32 g/mol
LogP15.74
Rot. Bonds40

About ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate

ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate (PubChem CID 159904194) has the molecular formula C54H92O10 and a molecular weight of 901.32 g/mol. Its IUPAC name is ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Nameethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate
PubChem CID159904194
Molecular FormulaC54H92O10
Molecular Weight901.32 g/mol
Exact Mass900.67
IUPAC Nameethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate
SMILESCCCCCCCCCCCCOc1cc(C(=O)OCC)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.CCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C45H82O5.C9H10O5/c1-5-9-12-15-18-21-24-27-30-33-36-48-42-39-41(45(46)47-8-4)40-43(49-37-34-31-28-25-22-19-16-13-10-6-2)44(42)50-38-35-32-29-26-23-20-17-14-11-7-3;1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h39-40H,5-38H2,1-4H3;3-4,10-12H,2H2,1H3
InChIKeyNWITVIISHVSYRG-UHFFFAOYSA-N
XLogP15.74
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds40
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.32
LogP ≤ 515.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
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CID 91609753
butan-1-ol;ethyl 3,4,5-trihydroxybenzoate
CID 141464101
dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998
6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate
CID 101262341
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate
CID 10395776
lithium 3,4,5-trioctadecoxybenzoate
CID 101159278
dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate
CID 86082975
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate)
CID 173397250
docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid
CID 88631477

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate?
The IUPAC name of ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate (CID 159904194) is ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate is CCCCCCCCCCCCOc1cc(C(=O)OCC)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.CCOC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate?
The InChIKey is NWITVIISHVSYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H82O5.C9H10O5/c1-5-9-12-15-18-21-24-27-30-33-36-48-42-39-41(45(46)47-8-4)40-43(49-37-34-31-28-25-22-19-16-13-10-6-2)44(42)50-38-35-32-29-26-23-20-17-14-11-7-3;1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h39-40H,5-38H2,1-4H3;3-4,10-12H,2H2,1H3.
What are the key properties of ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate?
ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate has a molecular weight of 901.32 g/mol, XLogP of 15.74, 40 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 159904194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).