bis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate

C44H46O12 — CID 101359664

IUPACbis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)CCCCCCC(=O)Oc3ccc(OC(=O)c4ccc(OCCCC)cc4)ccc3=O)c(=O)cc2)cc1
InChIInChI=1S/C44H46O12/c1-3-5-29-51-33-17-13-31(14-18-33)43(49)53-35-21-25-37(45)39(27-23-35)55-41(47)11-9-7-8-10-12-42(48)56-40-28-24-36(22-26-38(40)46)54-44(50)32-15-19-34(20-16-32)52-30-6-4-2/h13-28H,3-12,29-30H2,1-2H3
InChIKeyURMBDUHNFPTRPO-UHFFFAOYSA-N
MW766.84 g/mol
LogP8.05
Rot. Bonds21

About bis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate

bis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate (PubChem CID 101359664) has the molecular formula C44H46O12 and a molecular weight of 766.84 g/mol. Its IUPAC name is bis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate.

Molecular Properties

Compound Namebis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate
PubChem CID101359664
Molecular FormulaC44H46O12
Molecular Weight766.84 g/mol
Exact Mass766.30
IUPAC Namebis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)CCCCCCC(=O)Oc3ccc(OC(=O)c4ccc(OCCCC)cc4)ccc3=O)c(=O)cc2)cc1
InChIInChI=1S/C44H46O12/c1-3-5-29-51-33-17-13-31(14-18-33)43(49)53-35-21-25-37(45)39(27-23-35)55-41(47)11-9-7-8-10-12-42(48)56-40-28-24-36(22-26-38(40)46)54-44(50)32-15-19-34(20-16-32)52-30-6-4-2/h13-28H,3-12,29-30H2,1-2H3
InChIKeyURMBDUHNFPTRPO-UHFFFAOYSA-N
XLogP8.05
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.84
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate with MolForge

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Related Compounds

(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate
CID 14985204
[7-oxo-4-[4-oxo-4-(7-oxo-4-pentadecoxycyclohepta-1,3,5-trien-1-yl)oxybutoxy]cyclohepta-1,3,5-trien-1-yl] dodecanoate
CID 101189622
(4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate
CID 14342883
(5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate
CID 102016164
[7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate
CID 101221648
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate?
The IUPAC name of bis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate (CID 101359664) is bis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate.
What is the SMILES notation for bis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate?
The canonical SMILES for bis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate is CCCCOc1ccc(C(=O)Oc2ccc(OC(=O)CCCCCCC(=O)Oc3ccc(OC(=O)c4ccc(OCCCC)cc4)ccc3=O)c(=O)cc2)cc1.
What is the InChIKey of bis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate?
The InChIKey is URMBDUHNFPTRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46O12/c1-3-5-29-51-33-17-13-31(14-18-33)43(49)53-35-21-25-37(45)39(27-23-35)55-41(47)11-9-7-8-10-12-42(48)56-40-28-24-36(22-26-38(40)46)54-44(50)32-15-19-34(20-16-32)52-30-6-4-2/h13-28H,3-12,29-30H2,1-2H3.
What are the key properties of bis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate?
bis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate has a molecular weight of 766.84 g/mol, XLogP of 8.05, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate is sourced from PubChem (CID 101359664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).