6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate

C29H36O5 — CID 20730901

IUPAC6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(OCCCCCCO)cc2)cc1
InChIInChI=1S/C29H36O5/c1-2-29(31)34-24-10-6-5-9-23-33-28-19-15-26(16-20-28)12-11-25-13-17-27(18-14-25)32-22-8-4-3-7-21-30/h2,13-20,30H,1,3-10,21-24H2
InChIKeyPQAIJJHWHGLWKA-UHFFFAOYSA-N
MW464.60 g/mol
LogP5.69
Rot. Bonds16

About 6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate

6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate (PubChem CID 20730901) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is 6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
PubChem CID20730901
Molecular FormulaC29H36O5
Molecular Weight464.60 g/mol
Exact Mass464.26
IUPAC Name6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(OCCCCCCO)cc2)cc1
InChIInChI=1S/C29H36O5/c1-2-29(31)34-24-10-6-5-9-23-33-28-19-15-26(16-20-28)12-11-25-13-17-27(18-14-25)32-22-8-4-3-7-21-30/h2,13-20,30H,1,3-10,21-24H2
InChIKeyPQAIJJHWHGLWKA-UHFFFAOYSA-N
XLogP5.69
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl 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

6-[4-[[4-[[4-(6-hydroxyhexoxy)phenyl]methyl]phenyl]methyl]phenoxy]hexan-1-ol;6-[4-[[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 91409634
6-[4-[[4-(6-hydroxyhexoxy)phenyl]diazenyl]phenoxy]hexyl prop-2-enoate
CID 101498124
4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate
CID 59700398
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 134215117
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate
CID 59872048
10-hydroxydecyl prop-2-enoate
CID 14715958
12-hydroxydodecyl prop-2-enoate
CID 19859974
11-hydroxyundecyl prop-2-enoate
CID 54223498
19-hydroxynonadecyl prop-2-enoate
CID 20625688
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate (CID 20730901) is 6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(OCCCCCCO)cc2)cc1.
What is the InChIKey of 6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is PQAIJJHWHGLWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O5/c1-2-29(31)34-24-10-6-5-9-23-33-28-19-15-26(16-20-28)12-11-25-13-17-27(18-14-25)32-22-8-4-3-7-21-30/h2,13-20,30H,1,3-10,21-24H2.
What are the key properties of 6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate?
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 464.60 g/mol, XLogP of 5.69, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 20730901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).