[4-[4-ethyl-1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C52H60O10 — CID 89417628

IUPAC[4-[4-ethyl-1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5ccc(OCCCCCCOC(=O)C=C)cc5)cc4)CCC(CC)CC3)cc2)cc1
InChIInChI=1S/C52H60O10/c1-4-39-31-33-52(34-32-39,42-19-27-46(28-20-42)61-50(55)40-15-23-44(24-16-40)57-35-11-7-9-13-37-59-48(53)5-2)43-21-29-47(30-22-43)62-51(56)41-17-25-45(26-18-41)58-36-12-8-10-14-38-60-49(54)6-3/h5-6,15-30,39H,2-4,7-14,31-38H2,1H3
InChIKeyDQCPWRDHXNANJQ-UHFFFAOYSA-N
MW845.04 g/mol
LogP11.35
Rot. Bonds25

About [4-[4-ethyl-1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-[4-ethyl-1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 89417628) has the molecular formula C52H60O10 and a molecular weight of 845.04 g/mol. Its IUPAC name is [4-[4-ethyl-1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-[4-ethyl-1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID89417628
Molecular FormulaC52H60O10
Molecular Weight845.04 g/mol
Exact Mass844.42
IUPAC Name[4-[4-ethyl-1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5ccc(OCCCCCCOC(=O)C=C)cc5)cc4)CCC(CC)CC3)cc2)cc1
InChIInChI=1S/C52H60O10/c1-4-39-31-33-52(34-32-39,42-19-27-46(28-20-42)61-50(55)40-15-23-44(24-16-40)57-35-11-7-9-13-37-59-48(53)5-2)43-21-29-47(30-22-43)62-51(56)41-17-25-45(26-18-41)58-36-12-8-10-14-38-60-49(54)6-3/h5-6,15-30,39H,2-4,7-14,31-38H2,1H3
InChIKeyDQCPWRDHXNANJQ-UHFFFAOYSA-N
XLogP11.35
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.04
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
(4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 21461602
[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 20789540
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(2-ethenoxyethoxy)benzoate
CID 15390036
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 137454130
[4-(2-hydroxyethoxycarbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 168764528
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 121311027

Frequently Asked Questions

What is the IUPAC name of [4-[4-ethyl-1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [4-[4-ethyl-1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 89417628) is [4-[4-ethyl-1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-[4-ethyl-1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [4-[4-ethyl-1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5ccc(OCCCCCCOC(=O)C=C)cc5)cc4)CCC(CC)CC3)cc2)cc1.
What is the InChIKey of [4-[4-ethyl-1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is DQCPWRDHXNANJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60O10/c1-4-39-31-33-52(34-32-39,42-19-27-46(28-20-42)61-50(55)40-15-23-44(24-16-40)57-35-11-7-9-13-37-59-48(53)5-2)43-21-29-47(30-22-43)62-51(56)41-17-25-45(26-18-41)58-36-12-8-10-14-38-60-49(54)6-3/h5-6,15-30,39H,2-4,7-14,31-38H2,1H3.
What are the key properties of [4-[4-ethyl-1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[4-[4-ethyl-1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 845.04 g/mol, XLogP of 11.35, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-ethyl-1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 89417628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).