methyl 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate

C27H34O4 — CID 127031427

IUPACmethyl 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
SMILESCOC(=O)c1c(O)c(CC=C(C)C)c(OC)c(CC=C(C)C)c1CCc1ccccc1
InChIInChI=1S/C27H34O4/c1-18(2)12-15-22-21(17-14-20-10-8-7-9-11-20)24(27(29)31-6)25(28)23(26(22)30-5)16-13-19(3)4/h7-13,28H,14-17H2,1-6H3
InChIKeyRAZZBDOCOMIWEM-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.99
Rot. Bonds9

About methyl 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate

methyl 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate (PubChem CID 127031427) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is methyl 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
PubChem CID127031427
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Namemethyl 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
SMILESCOC(=O)c1c(O)c(CC=C(C)C)c(OC)c(CC=C(C)C)c1CCc1ccccc1
InChIInChI=1S/C27H34O4/c1-18(2)12-15-22-21(17-14-20-10-8-7-9-11-20)24(27(29)31-6)25(28)23(26(22)30-5)16-13-19(3)4/h7-13,28H,14-17H2,1-6H3
InChIKeyRAZZBDOCOMIWEM-UHFFFAOYSA-N
XLogP5.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate?
The IUPAC name of methyl 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate (CID 127031427) is methyl 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate?
The canonical SMILES for methyl 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate is COC(=O)c1c(O)c(CC=C(C)C)c(OC)c(CC=C(C)C)c1CCc1ccccc1.
What is the InChIKey of methyl 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate?
The InChIKey is RAZZBDOCOMIWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O4/c1-18(2)12-15-22-21(17-14-20-10-8-7-9-11-20)24(27(29)31-6)25(28)23(26(22)30-5)16-13-19(3)4/h7-13,28H,14-17H2,1-6H3.
What are the key properties of methyl 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate?
methyl 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate has a molecular weight of 422.57 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate is sourced from PubChem (CID 127031427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).