bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate

C72H86O12 — CID 139709844

IUPACbis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate
SMILESCCCCCCCCC(C)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)CCCCCCCCCCC(=O)Oc4ccc(C(=O)Oc5ccc(-c6ccc(C(=O)OC(C)CCCCCCCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C72H86O12/c1-5-7-9-11-17-21-25-53(3)79-69(75)59-33-29-55(30-34-59)57-37-45-65(46-38-57)83-71(77)61-41-49-63(50-42-61)81-67(73)27-23-19-15-13-14-16-20-24-28-68(74)82-64-51-43-62(44-52-64)72(78)84-66-47-39-58(40-48-66)56-31-35-60(36-32-56)70(76)80-54(4)26-22-18-12-10-8-6-2/h29-54H,5-28H2,1-4H3
InChIKeyCTCONTPJLCMSIB-UHFFFAOYSA-N
MW1143.47 g/mol
LogP18.46
Rot. Bonds37

About bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate

bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate (PubChem CID 139709844) has the molecular formula C72H86O12 and a molecular weight of 1143.47 g/mol. Its IUPAC name is bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate.

Molecular Properties

Compound Namebis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate
PubChem CID139709844
Molecular FormulaC72H86O12
Molecular Weight1143.47 g/mol
Exact Mass1142.61
IUPAC Namebis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate
SMILESCCCCCCCCC(C)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)CCCCCCCCCCC(=O)Oc4ccc(C(=O)Oc5ccc(-c6ccc(C(=O)OC(C)CCCCCCCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C72H86O12/c1-5-7-9-11-17-21-25-53(3)79-69(75)59-33-29-55(30-34-59)57-37-45-65(46-38-57)83-71(77)61-41-49-63(50-42-61)81-67(73)27-23-19-15-13-14-16-20-24-28-68(74)82-64-51-43-62(44-52-64)72(78)84-66-47-39-58(40-48-66)56-31-35-60(36-32-56)70(76)80-54(4)26-22-18-12-10-8-6-2/h29-54H,5-28H2,1-4H3
InChIKeyCTCONTPJLCMSIB-UHFFFAOYSA-N
XLogP18.46
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds37
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.47
LogP ≤ 518.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233
bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate
CID 101349877
pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate
CID 54554284
bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate
CID 139709823
(4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate
CID 54071970
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate
CID 102152096

Frequently Asked Questions

What is the IUPAC name of bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate?
The IUPAC name of bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate (CID 139709844) is bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate.
What is the SMILES notation for bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate?
The canonical SMILES for bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate is CCCCCCCCC(C)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)CCCCCCCCCCC(=O)Oc4ccc(C(=O)Oc5ccc(-c6ccc(C(=O)OC(C)CCCCCCCC)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate?
The InChIKey is CTCONTPJLCMSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H86O12/c1-5-7-9-11-17-21-25-53(3)79-69(75)59-33-29-55(30-34-59)57-37-45-65(46-38-57)83-71(77)61-41-49-63(50-42-61)81-67(73)27-23-19-15-13-14-16-20-24-28-68(74)82-64-51-43-62(44-52-64)72(78)84-66-47-39-58(40-48-66)56-31-35-60(36-32-56)70(76)80-54(4)26-22-18-12-10-8-6-2/h29-54H,5-28H2,1-4H3.
What are the key properties of bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate?
bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate has a molecular weight of 1143.47 g/mol, XLogP of 18.46, 37 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate is sourced from PubChem (CID 139709844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).