dimethyl 2-[2-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]propanedioate

C17H22O5 — CID 122208737

IUPACdimethyl 2-[2-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]propanedioate
SMILESC=CC(CC(C(=O)OC)C(=O)OC)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C17H22O5/c1-6-12(9-14(16(19)21-4)17(20)22-5)13-7-10(2)15(18)11(3)8-13/h6-8,12,14,18H,1,9H2,2-5H3
InChIKeyKVRRMBMTPYEOAG-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.63
Rot. Bonds6

About dimethyl 2-[2-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]propanedioate

dimethyl 2-[2-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]propanedioate (PubChem CID 122208737) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is dimethyl 2-[2-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]propanedioate
PubChem CID122208737
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namedimethyl 2-[2-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]propanedioate
SMILESC=CC(CC(C(=O)OC)C(=O)OC)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C17H22O5/c1-6-12(9-14(16(19)21-4)17(20)22-5)13-7-10(2)15(18)11(3)8-13/h6-8,12,14,18H,1,9H2,2-5H3
InChIKeyKVRRMBMTPYEOAG-UHFFFAOYSA-N
XLogP2.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]propanedioate (CID 122208737) is dimethyl 2-[2-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]propanedioate is C=CC(CC(C(=O)OC)C(=O)OC)c1cc(C)c(O)c(C)c1.
What is the InChIKey of dimethyl 2-[2-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]propanedioate?
The InChIKey is KVRRMBMTPYEOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-6-12(9-14(16(19)21-4)17(20)22-5)13-7-10(2)15(18)11(3)8-13/h6-8,12,14,18H,1,9H2,2-5H3.
What are the key properties of dimethyl 2-[2-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]propanedioate?
dimethyl 2-[2-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]propanedioate has a molecular weight of 306.36 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]propanedioate is sourced from PubChem (CID 122208737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).