Methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate

C₂₀H₂₆O₃ — CID 174930250

About Methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate

Methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate (PubChem CID 174930250) has the molecular formula C₂₀H₂₆O₃ and a molecular weight of 314.43 g/mol. Its IUPAC name is methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: Methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate
• PubChem CID: 174930250
• Molecular Formula: C₂₀H₂₆O₃
• Molecular Weight: 314.43 g/mol
• Exact Mass: 314.19
• IUPAC Name: methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate
• SMILES: COC(=O)C=Cc1cc(C(C)C2CC2)c(O)c(C(C)C2CC2)c1
• InChI: InChI=1S/C20H26O3/c1-12(15-5-6-15)17-10-14(4-9-19(21)23-3)11-18(20(17)22)13(2)16-7-8-16/h4,9-13,15-16,22H,5-8H2,1-3H3
• InChIKey: URZRJMPOJHMVOI-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.43
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate?

The IUPAC name of Methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate (CID 174930250) is methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate.

What is the SMILES notation for Methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate?

The canonical SMILES for Methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate is COC(=O)C=Cc1cc(C(C)C2CC2)c(O)c(C(C)C2CC2)c1.

What is the InChIKey of Methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate?

The InChIKey is URZRJMPOJHMVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-12(15-5-6-15)17-10-14(4-9-19(21)23-3)11-18(20(17)22)13(2)16-7-8-16/h4,9-13,15-16,22H,5-8H2,1-3H3.

What are the key properties of Methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate?

Methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate has a molecular weight of 314.43 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate is sourced from PubChem (CID 174930250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174930250 — identifiers, structure, computed properties (public domain)

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