diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate

C46H78O8 — CID 140913623

IUPACdiethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate
SMILESCCCCCCCCCCCCC(Cc1ccccc1CC(CCCCCCCCCCCC)(C(=O)OCC)C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C46H78O8/c1-7-13-15-17-19-21-23-25-27-31-35-45(41(47)51-9-3,42(48)52-10-4)37-39-33-29-30-34-40(39)38-46(43(49)53-11-5,44(50)54-12-6)36-32-28-26-24-22-20-18-16-14-8-2/h29-30,33-34H,7-28,31-32,35-38H2,1-6H3
InChIKeyQTGJXWVWQWJRQR-UHFFFAOYSA-N
MW759.12 g/mol
LogP11.62
Rot. Bonds34

About diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate

diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate (PubChem CID 140913623) has the molecular formula C46H78O8 and a molecular weight of 759.12 g/mol. Its IUPAC name is diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate
PubChem CID140913623
Molecular FormulaC46H78O8
Molecular Weight759.12 g/mol
Exact Mass758.57
IUPAC Namediethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate
SMILESCCCCCCCCCCCCC(Cc1ccccc1CC(CCCCCCCCCCCC)(C(=O)OCC)C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C46H78O8/c1-7-13-15-17-19-21-23-25-27-31-35-45(41(47)51-9-3,42(48)52-10-4)37-39-33-29-30-34-40(39)38-46(43(49)53-11-5,44(50)54-12-6)36-32-28-26-24-22-20-18-16-14-8-2/h29-30,33-34H,7-28,31-32,35-38H2,1-6H3
InChIKeyQTGJXWVWQWJRQR-UHFFFAOYSA-N
XLogP11.62
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.12
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate
CID 95932035
diethyl 2-[(2,3-dimethoxyphenyl)methyl]-2-pentylpropanedioate
CID 54069525
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
triethyl pentadecane-1,2,2-tricarboxylate
CID 86108292
3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
CID 174832526
2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid
CID 103974175
ethyl 2-ethyl-2-methyl-4-(2-octylphenyl)butanoate
CID 118144565
diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate
CID 10947657
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
diethyl 2-octyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
CID 59110056

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate?
The IUPAC name of diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate (CID 140913623) is diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate.
What is the SMILES notation for diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate?
The canonical SMILES for diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate is CCCCCCCCCCCCC(Cc1ccccc1CC(CCCCCCCCCCCC)(C(=O)OCC)C(=O)OCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate?
The InChIKey is QTGJXWVWQWJRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78O8/c1-7-13-15-17-19-21-23-25-27-31-35-45(41(47)51-9-3,42(48)52-10-4)37-39-33-29-30-34-40(39)38-46(43(49)53-11-5,44(50)54-12-6)36-32-28-26-24-22-20-18-16-14-8-2/h29-30,33-34H,7-28,31-32,35-38H2,1-6H3.
What are the key properties of diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate?
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate has a molecular weight of 759.12 g/mol, XLogP of 11.62, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate is sourced from PubChem (CID 140913623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).