(3,4-didecoxyphenyl)methyl 3-[(3,4-didecoxyphenyl)methoxy]-2,2-bis[(3,4-didecoxyphenyl)methoxymethyl]propanoate

C113H194O13 — CID 100970911

IUPAC(3,4-didecoxyphenyl)methyl 3-[(3,4-didecoxyphenyl)methoxy]-2,2-bis[(3,4-didecoxyphenyl)methoxymethyl]propanoate
SMILESCCCCCCCCCCOc1ccc(COCC(COCc2ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c2)(COCc2ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c2)C(=O)OCc2ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c2)cc1OCCCCCCCCCC
InChIInChI=1S/C113H194O13/c1-9-17-25-33-41-49-57-65-81-118-104-77-73-100(89-108(104)122-85-69-61-53-45-37-29-21-13-5)93-115-97-113(98-116-94-101-74-78-105(119-82-66-58-50-42-34-26-18-10-2)109(90-101)123-86-70-62-54-46-38-30-22-14-6,99-117-95-102-75-79-106(120-83-67-59-51-43-35-27-19-11-3)110(91-102)124-87-71-63-55-47-39-31-23-15-7)112(114)126-96-103-76-80-107(121-84-68-60-52-44-36-28-20-12-4)111(92-103)125-88-72-64-56-48-40-32-24-16-8/h73-80,89-92H,9-72,81-88,93-99H2,1-8H3
InChIKeyTVDLWTSESRMYDL-UHFFFAOYSA-N
MW1760.78 g/mol
LogP34.52
Rot. Bonds95

About (3,4-didecoxyphenyl)methyl 3-[(3,4-didecoxyphenyl)methoxy]-2,2-bis[(3,4-didecoxyphenyl)methoxymethyl]propanoate

(3,4-didecoxyphenyl)methyl 3-[(3,4-didecoxyphenyl)methoxy]-2,2-bis[(3,4-didecoxyphenyl)methoxymethyl]propanoate (PubChem CID 100970911) has the molecular formula C113H194O13 and a molecular weight of 1760.78 g/mol. Its IUPAC name is (3,4-didecoxyphenyl)methyl 3-[(3,4-didecoxyphenyl)methoxy]-2,2-bis[(3,4-didecoxyphenyl)methoxymethyl]propanoate.

Molecular Properties

Compound Name(3,4-didecoxyphenyl)methyl 3-[(3,4-didecoxyphenyl)methoxy]-2,2-bis[(3,4-didecoxyphenyl)methoxymethyl]propanoate
PubChem CID100970911
Molecular FormulaC113H194O13
Molecular Weight1760.78 g/mol
Exact Mass1759.45
IUPAC Name(3,4-didecoxyphenyl)methyl 3-[(3,4-didecoxyphenyl)methoxy]-2,2-bis[(3,4-didecoxyphenyl)methoxymethyl]propanoate
SMILESCCCCCCCCCCOc1ccc(COCC(COCc2ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c2)(COCc2ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c2)C(=O)OCc2ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c2)cc1OCCCCCCCCCC
InChIInChI=1S/C113H194O13/c1-9-17-25-33-41-49-57-65-81-118-104-77-73-100(89-108(104)122-85-69-61-53-45-37-29-21-13-5)93-115-97-113(98-116-94-101-74-78-105(119-82-66-58-50-42-34-26-18-10-2)109(90-101)123-86-70-62-54-46-38-30-22-14-6,99-117-95-102-75-79-106(120-83-67-59-51-43-35-27-19-11-3)110(91-102)124-87-71-63-55-47-39-31-23-15-7)112(114)126-96-103-76-80-107(121-84-68-60-52-44-36-28-20-12-4)111(92-103)125-88-72-64-56-48-40-32-24-16-8/h73-80,89-92H,9-72,81-88,93-99H2,1-8H3
InChIKeyTVDLWTSESRMYDL-UHFFFAOYSA-N
XLogP34.52
TPSA127.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds95
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001760.78
LogP ≤ 534.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-didecoxyphenyl)methyl 3-[(3,4-didecoxyphenyl)methoxy]-2,2-bis[(3,4-didecoxyphenyl)methoxymethyl]propanoate?
The IUPAC name of (3,4-didecoxyphenyl)methyl 3-[(3,4-didecoxyphenyl)methoxy]-2,2-bis[(3,4-didecoxyphenyl)methoxymethyl]propanoate (CID 100970911) is (3,4-didecoxyphenyl)methyl 3-[(3,4-didecoxyphenyl)methoxy]-2,2-bis[(3,4-didecoxyphenyl)methoxymethyl]propanoate.
What is the SMILES notation for (3,4-didecoxyphenyl)methyl 3-[(3,4-didecoxyphenyl)methoxy]-2,2-bis[(3,4-didecoxyphenyl)methoxymethyl]propanoate?
The canonical SMILES for (3,4-didecoxyphenyl)methyl 3-[(3,4-didecoxyphenyl)methoxy]-2,2-bis[(3,4-didecoxyphenyl)methoxymethyl]propanoate is CCCCCCCCCCOc1ccc(COCC(COCc2ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c2)(COCc2ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c2)C(=O)OCc2ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c2)cc1OCCCCCCCCCC.
What is the InChIKey of (3,4-didecoxyphenyl)methyl 3-[(3,4-didecoxyphenyl)methoxy]-2,2-bis[(3,4-didecoxyphenyl)methoxymethyl]propanoate?
The InChIKey is TVDLWTSESRMYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H194O13/c1-9-17-25-33-41-49-57-65-81-118-104-77-73-100(89-108(104)122-85-69-61-53-45-37-29-21-13-5)93-115-97-113(98-116-94-101-74-78-105(119-82-66-58-50-42-34-26-18-10-2)109(90-101)123-86-70-62-54-46-38-30-22-14-6,99-117-95-102-75-79-106(120-83-67-59-51-43-35-27-19-11-3)110(91-102)124-87-71-63-55-47-39-31-23-15-7)112(114)126-96-103-76-80-107(121-84-68-60-52-44-36-28-20-12-4)111(92-103)125-88-72-64-56-48-40-32-24-16-8/h73-80,89-92H,9-72,81-88,93-99H2,1-8H3.
What are the key properties of (3,4-didecoxyphenyl)methyl 3-[(3,4-didecoxyphenyl)methoxy]-2,2-bis[(3,4-didecoxyphenyl)methoxymethyl]propanoate?
(3,4-didecoxyphenyl)methyl 3-[(3,4-didecoxyphenyl)methoxy]-2,2-bis[(3,4-didecoxyphenyl)methoxymethyl]propanoate has a molecular weight of 1760.78 g/mol, XLogP of 34.52, 95 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-didecoxyphenyl)methyl 3-[(3,4-didecoxyphenyl)methoxy]-2,2-bis[(3,4-didecoxyphenyl)methoxymethyl]propanoate is sourced from PubChem (CID 100970911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).