dimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate

C22H34O5 — CID 19898038

IUPACdimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
SMILESCOC(=O)CC(CC(=O)OC)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H34O5/c1-21(2,3)16-10-14(11-17(20(16)25)22(4,5)6)9-15(12-18(23)26-7)13-19(24)27-8/h10-11,15,25H,9,12-13H2,1-8H3
InChIKeyKEQSXTOQZXUXAP-UHFFFAOYSA-N
MW378.51 g/mol
LogP4.27
Rot. Bonds6

About dimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate

dimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate (PubChem CID 19898038) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is dimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate.

Molecular Properties

Compound Namedimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
PubChem CID19898038
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Namedimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
SMILESCOC(=O)CC(CC(=O)OC)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H34O5/c1-21(2,3)16-10-14(11-17(20(16)25)22(4,5)6)9-15(12-18(23)26-7)13-19(24)27-8/h10-11,15,25H,9,12-13H2,1-8H3
InChIKeyKEQSXTOQZXUXAP-UHFFFAOYSA-N
XLogP4.27
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze dimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate
CID 118054778
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol
CID 88844038
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
CID 174248124
methyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate
CID 88815788
methyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate
CID 176898072
(2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioic acid
CID 11851419
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate
CID 154392115
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol
CID 20566819

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate?
The IUPAC name of dimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate (CID 19898038) is dimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate.
What is the SMILES notation for dimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate?
The canonical SMILES for dimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate is COC(=O)CC(CC(=O)OC)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of dimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate?
The InChIKey is KEQSXTOQZXUXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-21(2,3)16-10-14(11-17(20(16)25)22(4,5)6)9-15(12-18(23)26-7)13-19(24)27-8/h10-11,15,25H,9,12-13H2,1-8H3.
What are the key properties of dimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate?
dimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate has a molecular weight of 378.51 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate is sourced from PubChem (CID 19898038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).