diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate

C28H42O8 — CID 95932035

IUPACdiethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate
SMILESCCCC(Cc1ccccc1CC(CCC)(C(=O)OCC)C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C28H42O8/c1-7-17-27(23(29)33-9-3,24(30)34-10-4)19-21-15-13-14-16-22(21)20-28(18-8-2,25(31)35-11-5)26(32)36-12-6/h13-16H,7-12,17-20H2,1-6H3
InChIKeyVZNNGXJWYXEYEC-UHFFFAOYSA-N
MW506.64 g/mol
LogP4.60
Rot. Bonds16

About diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate

diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate (PubChem CID 95932035) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate
PubChem CID95932035
Molecular FormulaC28H42O8
Molecular Weight506.64 g/mol
Exact Mass506.29
IUPAC Namediethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate
SMILESCCCC(Cc1ccccc1CC(CCC)(C(=O)OCC)C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C28H42O8/c1-7-17-27(23(29)33-9-3,24(30)34-10-4)19-21-15-13-14-16-22(21)20-28(18-8-2,25(31)35-11-5)26(32)36-12-6/h13-16H,7-12,17-20H2,1-6H3
InChIKeyVZNNGXJWYXEYEC-UHFFFAOYSA-N
XLogP4.60
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate
CID 140913623
2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid
CID 103974175
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
diethyl 2-(furan-2-ylmethyl)-2-propylpropanedioate
CID 103972824
diethyl 2-[(2,3-dimethoxyphenyl)methyl]-2-pentylpropanedioate
CID 54069525
4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate
CID 166951365
diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate
CID 54438257
2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid
CID 113360415
diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate?
The IUPAC name of diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate (CID 95932035) is diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate.
What is the SMILES notation for diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate?
The canonical SMILES for diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate is CCCC(Cc1ccccc1CC(CCC)(C(=O)OCC)C(=O)OCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate?
The InChIKey is VZNNGXJWYXEYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O8/c1-7-17-27(23(29)33-9-3,24(30)34-10-4)19-21-15-13-14-16-22(21)20-28(18-8-2,25(31)35-11-5)26(32)36-12-6/h13-16H,7-12,17-20H2,1-6H3.
What are the key properties of diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate?
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate has a molecular weight of 506.64 g/mol, XLogP of 4.60, 16 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)pentyl]phenyl]methyl]-2-propylpropanedioate is sourced from PubChem (CID 95932035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).