[4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C38H50O9 — CID 145403600

IUPAC[4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CCOCCCCCCOc1ccc(OC(=O)C2CCC(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)CC2)cc1
InChIInChI=1S/C38H50O9/c1-3-25-42-26-9-5-6-10-28-44-33-21-23-35(24-22-33)47-38(41)31-15-19-34(20-16-31)46-37(40)30-13-17-32(18-14-30)43-27-11-7-8-12-29-45-36(39)4-2/h3-4,13-14,17-18,21-24,31,34H,1-2,5-12,15-16,19-20,25-29H2
InChIKeyDGYVQKUGJLAYMD-UHFFFAOYSA-N
MW650.81 g/mol
LogP7.82
Rot. Bonds23

About [4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 145403600) has the molecular formula C38H50O9 and a molecular weight of 650.81 g/mol. Its IUPAC name is [4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID145403600
Molecular FormulaC38H50O9
Molecular Weight650.81 g/mol
Exact Mass650.35
IUPAC Name[4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CCOCCCCCCOc1ccc(OC(=O)C2CCC(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)CC2)cc1
InChIInChI=1S/C38H50O9/c1-3-25-42-26-9-5-6-10-28-44-33-21-23-35(24-22-33)47-38(41)31-15-19-34(20-16-31)46-37(40)30-13-17-32(18-14-30)43-27-11-7-8-12-29-45-36(39)4-2/h3-4,13-14,17-18,21-24,31,34H,1-2,5-12,15-16,19-20,25-29H2
InChIKeyDGYVQKUGJLAYMD-UHFFFAOYSA-N
XLogP7.82
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.81
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate 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-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
[4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 118528796
(4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 21461602
4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 89016433
[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 153066208
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-(4-octa-1,3,5,7-tetraynoxybenzoyl)oxycyclohexyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 170151238
[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308851
[(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate
CID 54429328
bis[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 158233395
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308850

Frequently Asked Questions

What is the IUPAC name of [4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 145403600) is [4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CCOCCCCCCOc1ccc(OC(=O)C2CCC(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)CC2)cc1.
What is the InChIKey of [4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is DGYVQKUGJLAYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O9/c1-3-25-42-26-9-5-6-10-28-44-33-21-23-35(24-22-33)47-38(41)31-15-19-34(20-16-31)46-37(40)30-13-17-32(18-14-30)43-27-11-7-8-12-29-45-36(39)4-2/h3-4,13-14,17-18,21-24,31,34H,1-2,5-12,15-16,19-20,25-29H2.
What are the key properties of [4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 650.81 g/mol, XLogP of 7.82, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 145403600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).