undecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C20H30O4 — CID 25022448

IUPACundecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-15-24-20(23)14-12-17-11-13-18(21)19(22)16-17/h11-14,16,21-22H,2-10,15H2,1H3/b14-12+
InChIKeyDIAOJQJAZSZGDC-WYMLVPIESA-N
MW334.46 g/mol
LogP5.18
Rot. Bonds12

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

undecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 25022448) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is undecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameundecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID25022448
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Nameundecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-15-24-20(23)14-12-17-11-13-18(21)19(22)16-17/h11-14,16,21-22H,2-10,15H2,1H3/b14-12+
InChIKeyDIAOJQJAZSZGDC-WYMLVPIESA-N
XLogP5.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of undecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of undecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 25022448) is undecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for undecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for undecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of undecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is DIAOJQJAZSZGDC-WYMLVPIESA-N. The full InChI is InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-15-24-20(23)14-12-17-11-13-18(21)19(22)16-17/h11-14,16,21-22H,2-10,15H2,1H3/b14-12+.
What are the key properties of undecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
undecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 334.46 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 25022448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).