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

C22H34O4 — CID 130431542

IUPACtridecyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)cc1O
InChIInChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-26-22(25)16-14-19-13-15-20(23)18-21(19)24/h13-16,18,23-24H,2-12,17H2,1H3/b16-14+
InChIKeyLEAXSACXNBZYFF-JQIJEIRASA-N
MW362.51 g/mol
LogP5.97
Rot. Bonds14

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

tridecyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 130431542) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is tridecyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nametridecyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate
PubChem CID130431542
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Nametridecyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)cc1O
InChIInChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-26-22(25)16-14-19-13-15-20(23)18-21(19)24/h13-16,18,23-24H,2-12,17H2,1H3/b16-14+
InChIKeyLEAXSACXNBZYFF-JQIJEIRASA-N
XLogP5.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
CID 134086980
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162975742
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
2-phenylethyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate
CID 102321719
butyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 176901661
butyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 70069057
pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11407056
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080

Frequently Asked Questions

What is the IUPAC name of tridecyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of tridecyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate (CID 130431542) is tridecyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for tridecyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for tridecyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate is CCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)cc1O.
What is the InChIKey of tridecyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is LEAXSACXNBZYFF-JQIJEIRASA-N. The full InChI is InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-26-22(25)16-14-19-13-15-20(23)18-21(19)24/h13-16,18,23-24H,2-12,17H2,1H3/b16-14+.
What are the key properties of tridecyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate?
tridecyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 362.51 g/mol, XLogP of 5.97, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 130431542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).