ethyl (E)-5-(2,3-dihydroxy-4-methylphenyl)pent-4-enoate

C14H18O4 — CID 176649613

IUPACethyl (E)-5-(2,3-dihydroxy-4-methylphenyl)pent-4-enoate
SMILESCCOC(=O)CC/C=C/c1ccc(C)c(O)c1O
InChIInChI=1S/C14H18O4/c1-3-18-12(15)7-5-4-6-11-9-8-10(2)13(16)14(11)17/h4,6,8-9,16-17H,3,5,7H2,1-2H3/b6-4+
InChIKeyOKAZXTKZDQJTOB-GQCTYLIASA-N
MW250.29 g/mol
LogP2.76
Rot. Bonds5

About ethyl (E)-5-(2,3-dihydroxy-4-methylphenyl)pent-4-enoate

ethyl (E)-5-(2,3-dihydroxy-4-methylphenyl)pent-4-enoate (PubChem CID 176649613) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl (E)-5-(2,3-dihydroxy-4-methylphenyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-5-(2,3-dihydroxy-4-methylphenyl)pent-4-enoate
PubChem CID176649613
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl (E)-5-(2,3-dihydroxy-4-methylphenyl)pent-4-enoate
SMILESCCOC(=O)CC/C=C/c1ccc(C)c(O)c1O
InChIInChI=1S/C14H18O4/c1-3-18-12(15)7-5-4-6-11-9-8-10(2)13(16)14(11)17/h4,6,8-9,16-17H,3,5,7H2,1-2H3/b6-4+
InChIKeyOKAZXTKZDQJTOB-GQCTYLIASA-N
XLogP2.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.76
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'}

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Related Compounds

ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755
ethyl 4-(1-hydroxynaphthalen-2-yl)but-3-enoate
CID 54022973
ethyl 5-(4-acetyloxy-3,5-dimethylphenyl)pent-4-enoate
CID 71413805
ethyl (E)-5-[4-ethoxy-2-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]pent-4-enoate
CID 163997650
ethyl tetradeca-4,8,12-trienoate
CID 141176666
ethyl 4-(2,5-dimethylphenyl)but-3-enoate
CID 170795675
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
ethyl (E)-8-phenyloct-7-enoate
CID 139263664
ethyl 4-(5-chloro-2-methylphenyl)but-3-enoate
CID 170795643
ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840
ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate
CID 170795886
ethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate
CID 170496739

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-(2,3-dihydroxy-4-methylphenyl)pent-4-enoate?
The IUPAC name of ethyl (E)-5-(2,3-dihydroxy-4-methylphenyl)pent-4-enoate (CID 176649613) is ethyl (E)-5-(2,3-dihydroxy-4-methylphenyl)pent-4-enoate.
What is the SMILES notation for ethyl (E)-5-(2,3-dihydroxy-4-methylphenyl)pent-4-enoate?
The canonical SMILES for ethyl (E)-5-(2,3-dihydroxy-4-methylphenyl)pent-4-enoate is CCOC(=O)CC/C=C/c1ccc(C)c(O)c1O.
What is the InChIKey of ethyl (E)-5-(2,3-dihydroxy-4-methylphenyl)pent-4-enoate?
The InChIKey is OKAZXTKZDQJTOB-GQCTYLIASA-N. The full InChI is InChI=1S/C14H18O4/c1-3-18-12(15)7-5-4-6-11-9-8-10(2)13(16)14(11)17/h4,6,8-9,16-17H,3,5,7H2,1-2H3/b6-4+.
What are the key properties of ethyl (E)-5-(2,3-dihydroxy-4-methylphenyl)pent-4-enoate?
ethyl (E)-5-(2,3-dihydroxy-4-methylphenyl)pent-4-enoate has a molecular weight of 250.29 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(2,3-dihydroxy-4-methylphenyl)pent-4-enoate is sourced from PubChem (CID 176649613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).