3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C14H16O4 — CID 5281790

IUPAC3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCC(C)=CCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+
InChIKeyTTYOHMFLCXENHR-GQCTYLIASA-N
MW248.28 g/mol
LogP2.62
Rot. Bonds4

About 3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 5281790) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID5281790
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCC(C)=CCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+
InChIKeyTTYOHMFLCXENHR-GQCTYLIASA-N
XLogP2.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of 3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 5281790) is 3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for 3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CC(C)=CCOC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of 3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is TTYOHMFLCXENHR-GQCTYLIASA-N. The full InChI is InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+.
What are the key properties of 3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 248.28 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 5281790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).