ditert-butyl 2-(methoxymethyl)-5-[(Z)-prop-1-enyl]benzene-1,4-dicarboxylate

C21H30O5 — CID 166708696

IUPACditert-butyl 2-(methoxymethyl)-5-[(Z)-prop-1-enyl]benzene-1,4-dicarboxylate
SMILESC/C=C\c1cc(C(=O)OC(C)(C)C)c(COC)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C21H30O5/c1-9-10-14-11-17(19(23)26-21(5,6)7)15(13-24-8)12-16(14)18(22)25-20(2,3)4/h9-12H,13H2,1-8H3/b10-9-
InChIKeyRKNQXCZPBORWGW-KTKRTIGZSA-N
MW362.47 g/mol
LogP4.78
Rot. Bonds5

About ditert-butyl 2-(methoxymethyl)-5-[(Z)-prop-1-enyl]benzene-1,4-dicarboxylate

ditert-butyl 2-(methoxymethyl)-5-[(Z)-prop-1-enyl]benzene-1,4-dicarboxylate (PubChem CID 166708696) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is ditert-butyl 2-(methoxymethyl)-5-[(Z)-prop-1-enyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-(methoxymethyl)-5-[(Z)-prop-1-enyl]benzene-1,4-dicarboxylate
PubChem CID166708696
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Nameditert-butyl 2-(methoxymethyl)-5-[(Z)-prop-1-enyl]benzene-1,4-dicarboxylate
SMILESC/C=C\c1cc(C(=O)OC(C)(C)C)c(COC)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C21H30O5/c1-9-10-14-11-17(19(23)26-21(5,6)7)15(13-24-8)12-16(14)18(22)25-20(2,3)4/h9-12H,13H2,1-8H3/b10-9-
InChIKeyRKNQXCZPBORWGW-KTKRTIGZSA-N
XLogP4.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ditert-butyl 2-(methoxymethyl)-5-[(Z)-prop-1-enyl]benzene-1,4-dicarboxylate 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

ditert-butyl 2-bromo-5-(methoxymethyl)benzene-1,4-dicarboxylate
CID 156759792
ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate
CID 156782655
ditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate
CID 156759780
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
ditert-butyl 2-(difluoromethyl)-5-formylbenzene-1,4-dicarboxylate
CID 156759788
tert-butyl 2-ethenyl-5-methoxybenzoate
CID 172649027
tert-butyl 3-[2-methoxyethyl(methyl)carbamoyl]benzoate
CID 138647733
tert-butyl 5-amino-2-(2-oxoethyl)benzoate
CID 171619426
CID 162139404
CID 162139404
dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(methoxymethyl)-5-[(Z)-prop-1-enyl]benzene-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-(methoxymethyl)-5-[(Z)-prop-1-enyl]benzene-1,4-dicarboxylate (CID 166708696) is ditert-butyl 2-(methoxymethyl)-5-[(Z)-prop-1-enyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-(methoxymethyl)-5-[(Z)-prop-1-enyl]benzene-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-(methoxymethyl)-5-[(Z)-prop-1-enyl]benzene-1,4-dicarboxylate is C/C=C\c1cc(C(=O)OC(C)(C)C)c(COC)cc1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-(methoxymethyl)-5-[(Z)-prop-1-enyl]benzene-1,4-dicarboxylate?
The InChIKey is RKNQXCZPBORWGW-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H30O5/c1-9-10-14-11-17(19(23)26-21(5,6)7)15(13-24-8)12-16(14)18(22)25-20(2,3)4/h9-12H,13H2,1-8H3/b10-9-.
What are the key properties of ditert-butyl 2-(methoxymethyl)-5-[(Z)-prop-1-enyl]benzene-1,4-dicarboxylate?
ditert-butyl 2-(methoxymethyl)-5-[(Z)-prop-1-enyl]benzene-1,4-dicarboxylate has a molecular weight of 362.47 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(methoxymethyl)-5-[(Z)-prop-1-enyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 166708696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).