methyl (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate

C15H18O3 — CID 6438704

IUPACmethyl (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(O)c(CC=C(C)C)c1
InChIInChI=1S/C15H18O3/c1-11(2)4-7-13-10-12(5-8-14(13)16)6-9-15(17)18-3/h4-6,8-10,16H,7H2,1-3H3/b9-6+
InChIKeyLZEOAWXRNGQEHO-RMKNXTFCSA-N
MW246.31 g/mol
LogP3.09
Rot. Bonds4

About methyl (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate

methyl (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate (PubChem CID 6438704) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate
PubChem CID6438704
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namemethyl (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(O)c(CC=C(C)C)c1
InChIInChI=1S/C15H18O3/c1-11(2)4-7-13-10-12(5-8-14(13)16)6-9-15(17)18-3/h4-6,8-10,16H,7H2,1-3H3/b9-6+
InChIKeyLZEOAWXRNGQEHO-RMKNXTFCSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate (CID 6438704) is methyl (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(O)c(CC=C(C)C)c1.
What is the InChIKey of methyl (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate?
The InChIKey is LZEOAWXRNGQEHO-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H18O3/c1-11(2)4-7-13-10-12(5-8-14(13)16)6-9-15(17)18-3/h4-6,8-10,16H,7H2,1-3H3/b9-6+.
What are the key properties of methyl (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate?
methyl (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate has a molecular weight of 246.31 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate is sourced from PubChem (CID 6438704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).