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

C18H26O4 — CID 15086371

IUPACnonyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-13-22-18(21)12-10-15-9-11-16(19)17(20)14-15/h9-12,14,19-20H,2-8,13H2,1H3/b12-10+
InChIKeyDZUHOSORNHKGTI-ZRDIBKRKSA-N
MW306.40 g/mol
LogP4.40
Rot. Bonds10

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

nonyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 15086371) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is nonyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namenonyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID15086371
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namenonyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-13-22-18(21)12-10-15-9-11-16(19)17(20)14-15/h9-12,14,19-20H,2-8,13H2,1H3/b12-10+
InChIKeyDZUHOSORNHKGTI-ZRDIBKRKSA-N
XLogP4.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.40
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 nonyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of nonyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 15086371) is nonyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for nonyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for nonyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of nonyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is DZUHOSORNHKGTI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-13-22-18(21)12-10-15-9-11-16(19)17(20)14-15/h9-12,14,19-20H,2-8,13H2,1H3/b12-10+.
What are the key properties of nonyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
nonyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 306.40 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 15086371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).