[4-(4-octa-1,3,5,7-tetraynoxybenzoyl)oxycyclohexyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate

C42H44O8 — CID 170151238

IUPAC[4-(4-octa-1,3,5,7-tetraynoxybenzoyl)oxycyclohexyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
SMILESC#CC#CC#CC#COc1ccc(C(=O)OC2CCC(OC(=O)c3ccc(OCCCCCCCCCCCOC(=O)C=C)cc3)CC2)cc1
InChIInChI=1S/C42H44O8/c1-3-5-6-7-13-16-31-46-36-23-19-34(20-24-36)41(44)49-38-27-29-39(30-28-38)50-42(45)35-21-25-37(26-22-35)47-32-17-14-11-9-8-10-12-15-18-33-48-40(43)4-2/h1,4,19-26,38-39H,2,8-12,14-15,17-18,27-30,32-33H2
InChIKeyOGLKNWKWLFTWMA-UHFFFAOYSA-N
MW676.81 g/mol
LogP7.61
Rot. Bonds19

About [4-(4-octa-1,3,5,7-tetraynoxybenzoyl)oxycyclohexyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate

[4-(4-octa-1,3,5,7-tetraynoxybenzoyl)oxycyclohexyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate (PubChem CID 170151238) has the molecular formula C42H44O8 and a molecular weight of 676.81 g/mol. Its IUPAC name is [4-(4-octa-1,3,5,7-tetraynoxybenzoyl)oxycyclohexyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate.

Molecular Properties

Compound Name[4-(4-octa-1,3,5,7-tetraynoxybenzoyl)oxycyclohexyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
PubChem CID170151238
Molecular FormulaC42H44O8
Molecular Weight676.81 g/mol
Exact Mass676.30
IUPAC Name[4-(4-octa-1,3,5,7-tetraynoxybenzoyl)oxycyclohexyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
SMILESC#CC#CC#CC#COc1ccc(C(=O)OC2CCC(OC(=O)c3ccc(OCCCCCCCCCCCOC(=O)C=C)cc3)CC2)cc1
InChIInChI=1S/C42H44O8/c1-3-5-6-7-13-16-31-46-36-23-19-34(20-24-36)41(44)49-38-27-29-39(30-28-38)50-42(45)35-21-25-37(26-22-35)47-32-17-14-11-9-8-10-12-15-18-33-48-40(43)4-2/h1,4,19-26,38-39H,2,8-12,14-15,17-18,27-30,32-33H2
InChIKeyOGLKNWKWLFTWMA-UHFFFAOYSA-N
XLogP7.61
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.81
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-(4-octa-1,3,5,7-tetraynoxybenzoyl)oxycyclohexyl] 4-(11-prop-2-enoyloxyundecoxy)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-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 21461602
[4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145403600
[(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate
CID 54429328
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
6-[4-(4-prop-2-enoyloxycyclohexyl)phenoxy]hexyl prop-2-enoate
CID 58185084
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
[(3R,3aR,6R,6aR)-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 66690293
[(3aS,6R,6aS)-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59985061
[3-[4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate
CID 57143193
[(2S,3S)-3-[4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate
CID 70118496
[3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate
CID 57102695
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550

Frequently Asked Questions

What is the IUPAC name of [4-(4-octa-1,3,5,7-tetraynoxybenzoyl)oxycyclohexyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate?
The IUPAC name of [4-(4-octa-1,3,5,7-tetraynoxybenzoyl)oxycyclohexyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate (CID 170151238) is [4-(4-octa-1,3,5,7-tetraynoxybenzoyl)oxycyclohexyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate.
What is the SMILES notation for [4-(4-octa-1,3,5,7-tetraynoxybenzoyl)oxycyclohexyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate?
The canonical SMILES for [4-(4-octa-1,3,5,7-tetraynoxybenzoyl)oxycyclohexyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate is C#CC#CC#CC#COc1ccc(C(=O)OC2CCC(OC(=O)c3ccc(OCCCCCCCCCCCOC(=O)C=C)cc3)CC2)cc1.
What is the InChIKey of [4-(4-octa-1,3,5,7-tetraynoxybenzoyl)oxycyclohexyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate?
The InChIKey is OGLKNWKWLFTWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44O8/c1-3-5-6-7-13-16-31-46-36-23-19-34(20-24-36)41(44)49-38-27-29-39(30-28-38)50-42(45)35-21-25-37(26-22-35)47-32-17-14-11-9-8-10-12-15-18-33-48-40(43)4-2/h1,4,19-26,38-39H,2,8-12,14-15,17-18,27-30,32-33H2.
What are the key properties of [4-(4-octa-1,3,5,7-tetraynoxybenzoyl)oxycyclohexyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate?
[4-(4-octa-1,3,5,7-tetraynoxybenzoyl)oxycyclohexyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate has a molecular weight of 676.81 g/mol, XLogP of 7.61, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octa-1,3,5,7-tetraynoxybenzoyl)oxycyclohexyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate is sourced from PubChem (CID 170151238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).