dimethyl 2,2-bis[[4-(diethoxymethyl)phenyl]methyl]propanedioate

C29H40O8 — CID 21265732

IUPACdimethyl 2,2-bis[[4-(diethoxymethyl)phenyl]methyl]propanedioate
SMILESCCOC(OCC)c1ccc(CC(Cc2ccc(C(OCC)OCC)cc2)(C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C29H40O8/c1-7-34-25(35-8-2)23-15-11-21(12-16-23)19-29(27(30)32-5,28(31)33-6)20-22-13-17-24(18-14-22)26(36-9-3)37-10-4/h11-18,25-26H,7-10,19-20H2,1-6H3
InChIKeyGPYRVMKOKDIERY-UHFFFAOYSA-N
MW516.63 g/mol
LogP4.95
Rot. Bonds16

About dimethyl 2,2-bis[[4-(diethoxymethyl)phenyl]methyl]propanedioate

dimethyl 2,2-bis[[4-(diethoxymethyl)phenyl]methyl]propanedioate (PubChem CID 21265732) has the molecular formula C29H40O8 and a molecular weight of 516.63 g/mol. Its IUPAC name is dimethyl 2,2-bis[[4-(diethoxymethyl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2,2-bis[[4-(diethoxymethyl)phenyl]methyl]propanedioate
PubChem CID21265732
Molecular FormulaC29H40O8
Molecular Weight516.63 g/mol
Exact Mass516.27
IUPAC Namedimethyl 2,2-bis[[4-(diethoxymethyl)phenyl]methyl]propanedioate
SMILESCCOC(OCC)c1ccc(CC(Cc2ccc(C(OCC)OCC)cc2)(C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C29H40O8/c1-7-34-25(35-8-2)23-15-11-21(12-16-23)19-29(27(30)32-5,28(31)33-6)20-22-13-17-24(18-14-22)26(36-9-3)37-10-4/h11-18,25-26H,7-10,19-20H2,1-6H3
InChIKeyGPYRVMKOKDIERY-UHFFFAOYSA-N
XLogP4.95
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-(diethoxymethyl)phenyl]methanol
CID 11063705
1-(diethoxymethyl)-4-(dimethoxyphosphorylmethyl)benzene
CID 59566341
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
1-(bromomethyl)-4-(diethoxymethyl)benzene
CID 639761
dimethyl 2,2-bis[(9,10-dioxoanthracen-2-yl)methyl]propanedioate
CID 4660560
dimethyl 2,2-bis[(3,4,5-trimethoxyphenyl)methyl]propanedioate
CID 19020979
1-(diethoxymethyl)-4-(2-ethoxypropan-2-yl)benzene
CID 14121777
2-[4-(diethoxymethyl)phenyl]acetonitrile
CID 170886209
methyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 58031954
2-amino-3-[4-(diethoxymethyl)phenyl]propan-1-ol;hydrochloride
CID 170891950
1-[4-(diethoxymethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171859140
methyl 3-(4-ethoxyphenyl)-2,2-dimethylpropanoate
CID 116927544

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-bis[[4-(diethoxymethyl)phenyl]methyl]propanedioate?
The IUPAC name of dimethyl 2,2-bis[[4-(diethoxymethyl)phenyl]methyl]propanedioate (CID 21265732) is dimethyl 2,2-bis[[4-(diethoxymethyl)phenyl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2,2-bis[[4-(diethoxymethyl)phenyl]methyl]propanedioate?
The canonical SMILES for dimethyl 2,2-bis[[4-(diethoxymethyl)phenyl]methyl]propanedioate is CCOC(OCC)c1ccc(CC(Cc2ccc(C(OCC)OCC)cc2)(C(=O)OC)C(=O)OC)cc1.
What is the InChIKey of dimethyl 2,2-bis[[4-(diethoxymethyl)phenyl]methyl]propanedioate?
The InChIKey is GPYRVMKOKDIERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O8/c1-7-34-25(35-8-2)23-15-11-21(12-16-23)19-29(27(30)32-5,28(31)33-6)20-22-13-17-24(18-14-22)26(36-9-3)37-10-4/h11-18,25-26H,7-10,19-20H2,1-6H3.
What are the key properties of dimethyl 2,2-bis[[4-(diethoxymethyl)phenyl]methyl]propanedioate?
dimethyl 2,2-bis[[4-(diethoxymethyl)phenyl]methyl]propanedioate has a molecular weight of 516.63 g/mol, XLogP of 4.95, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis[[4-(diethoxymethyl)phenyl]methyl]propanedioate is sourced from PubChem (CID 21265732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).