[4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-2-enoate

C34H50O4 — CID 57273241

IUPAC[4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(Oc2ccc(O)c(CCCCCCCCC)c2)cc1CCCCCCCCC
InChIInChI=1S/C34H50O4/c1-5-7-9-11-13-15-17-19-28-25-30(21-23-32(28)35)37-31-22-24-33(38-34(36)27(3)4)29(26-31)20-18-16-14-12-10-8-6-2/h21-26,35H,3,5-20H2,1-2,4H3
InChIKeyQHDSMTLGDSRHJG-UHFFFAOYSA-N
MW522.77 g/mol
LogP10.25
Rot. Bonds20

About [4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-2-enoate

[4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-2-enoate (PubChem CID 57273241) has the molecular formula C34H50O4 and a molecular weight of 522.77 g/mol. Its IUPAC name is [4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-2-enoate
PubChem CID57273241
Molecular FormulaC34H50O4
Molecular Weight522.77 g/mol
Exact Mass522.37
IUPAC Name[4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(Oc2ccc(O)c(CCCCCCCCC)c2)cc1CCCCCCCCC
InChIInChI=1S/C34H50O4/c1-5-7-9-11-13-15-17-19-28-25-30(21-23-32(28)35)37-31-22-24-33(38-34(36)27(3)4)29(26-31)20-18-16-14-12-10-8-6-2/h21-26,35H,3,5-20H2,1-2,4H3
InChIKeyQHDSMTLGDSRHJG-UHFFFAOYSA-N
XLogP10.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 510.25
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-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

[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596484
ethane-1,2-diol;ethene;4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenol
CID 70254989
2-[2-[2-[2-[2-[2-[2-(4-hydroxy-3-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139769952
(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754
(2-octadecylphenyl) 2-methylprop-2-enoate
CID 141143341
[2-(aminomethyl)-4-[3-(aminomethyl)-4-(2-methylprop-2-enoyloxy)phenoxy]phenyl] 2-methylprop-2-enoate
CID 150202611
4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid
CID 101291916
4-butoxy-2-octadecylphenol
CID 21499280
[2-butyl-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 154596476
2-[2-[2-[2-[2-[2-[2-(4-hydroxy-3-nonylphenyl)acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139769959
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
2-butyl-4-dodecoxyphenol
CID 70607238

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-2-enoate (CID 57273241) is [4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(Oc2ccc(O)c(CCCCCCCCC)c2)cc1CCCCCCCCC.
What is the InChIKey of [4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-2-enoate?
The InChIKey is QHDSMTLGDSRHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O4/c1-5-7-9-11-13-15-17-19-28-25-30(21-23-32(28)35)37-31-22-24-33(38-34(36)27(3)4)29(26-31)20-18-16-14-12-10-8-6-2/h21-26,35H,3,5-20H2,1-2,4H3.
What are the key properties of [4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-2-enoate?
[4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-2-enoate has a molecular weight of 522.77 g/mol, XLogP of 10.25, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 57273241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).