tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

C32H54O4 — CID 162975742

IUPACtricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C32H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-36-32(35)26-24-29-23-25-30(33)31(34)28-29/h23-26,28,33-34H,2-22,27H2,1H3
InChIKeyLFNDKLNDVGZKLV-UHFFFAOYSA-N
MW502.78 g/mol
LogP9.87
Rot. Bonds24

About tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162975742) has the molecular formula C32H54O4 and a molecular weight of 502.78 g/mol. Its IUPAC name is tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nametricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID162975742
Molecular FormulaC32H54O4
Molecular Weight502.78 g/mol
Exact Mass502.40
IUPAC Nametricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C32H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-36-32(35)26-24-29-23-25-30(33)31(34)28-29/h23-26,28,33-34H,2-22,27H2,1H3
InChIKeyLFNDKLNDVGZKLV-UHFFFAOYSA-N
XLogP9.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 59.87
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'}

Analyze tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
tetracosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162869680
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931
pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11407056
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440796
12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid
CID 90816763

Frequently Asked Questions

What is the IUPAC name of tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162975742) is tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is CCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is LFNDKLNDVGZKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-36-32(35)26-24-29-23-25-30(33)31(34)28-29/h23-26,28,33-34H,2-22,27H2,1H3.
What are the key properties of tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 502.78 g/mol, XLogP of 9.87, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162975742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).