[4-[3-methyl-2,3,4,5-tetrakis[4-(3-methylbutanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 3-methylbutanoate

C61H68O10 — CID 101385509

IUPAC[4-[3-methyl-2,3,4,5-tetrakis[4-(3-methylbutanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1ccc(C2=C(c3ccc(OC(=O)CC(C)C)cc3)C(C)(c3ccc(OC(=O)CC(C)C)cc3)C(c3ccc(OC(=O)CC(C)C)cc3)=C2c2ccc(OC(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C61H68O10/c1-37(2)32-52(62)67-47-22-12-42(13-23-47)57-58(43-14-24-48(25-15-43)68-53(63)33-38(3)4)60(45-18-28-50(29-19-45)70-55(65)35-40(7)8)61(11,46-20-30-51(31-21-46)71-56(66)36-41(9)10)59(57)44-16-26-49(27-17-44)69-54(64)34-39(5)6/h12-31,37-41H,32-36H2,1-11H3
InChIKeyOSXKWBRAYFLQSU-UHFFFAOYSA-N
MW961.20 g/mol
LogP13.94
Rot. Bonds20

About [4-[3-methyl-2,3,4,5-tetrakis[4-(3-methylbutanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 3-methylbutanoate

[4-[3-methyl-2,3,4,5-tetrakis[4-(3-methylbutanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 3-methylbutanoate (PubChem CID 101385509) has the molecular formula C61H68O10 and a molecular weight of 961.20 g/mol. Its IUPAC name is [4-[3-methyl-2,3,4,5-tetrakis[4-(3-methylbutanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 3-methylbutanoate.

Molecular Properties

Compound Name[4-[3-methyl-2,3,4,5-tetrakis[4-(3-methylbutanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 3-methylbutanoate
PubChem CID101385509
Molecular FormulaC61H68O10
Molecular Weight961.20 g/mol
Exact Mass960.48
IUPAC Name[4-[3-methyl-2,3,4,5-tetrakis[4-(3-methylbutanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1ccc(C2=C(c3ccc(OC(=O)CC(C)C)cc3)C(C)(c3ccc(OC(=O)CC(C)C)cc3)C(c3ccc(OC(=O)CC(C)C)cc3)=C2c2ccc(OC(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C61H68O10/c1-37(2)32-52(62)67-47-22-12-42(13-23-47)57-58(43-14-24-48(25-15-43)68-53(63)33-38(3)4)60(45-18-28-50(29-19-45)70-55(65)35-40(7)8)61(11,46-20-30-51(31-21-46)71-56(66)36-41(9)10)59(57)44-16-26-49(27-17-44)69-54(64)34-39(5)6/h12-31,37-41H,32-36H2,1-11H3
InChIKeyOSXKWBRAYFLQSU-UHFFFAOYSA-N
XLogP13.94
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.20
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-methyl-2,3,4,5-tetrakis[4-(3-methylbutanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 3-methylbutanoate?
The IUPAC name of [4-[3-methyl-2,3,4,5-tetrakis[4-(3-methylbutanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 3-methylbutanoate (CID 101385509) is [4-[3-methyl-2,3,4,5-tetrakis[4-(3-methylbutanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 3-methylbutanoate.
What is the SMILES notation for [4-[3-methyl-2,3,4,5-tetrakis[4-(3-methylbutanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 3-methylbutanoate?
The canonical SMILES for [4-[3-methyl-2,3,4,5-tetrakis[4-(3-methylbutanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 3-methylbutanoate is CC(C)CC(=O)Oc1ccc(C2=C(c3ccc(OC(=O)CC(C)C)cc3)C(C)(c3ccc(OC(=O)CC(C)C)cc3)C(c3ccc(OC(=O)CC(C)C)cc3)=C2c2ccc(OC(=O)CC(C)C)cc2)cc1.
What is the InChIKey of [4-[3-methyl-2,3,4,5-tetrakis[4-(3-methylbutanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 3-methylbutanoate?
The InChIKey is OSXKWBRAYFLQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H68O10/c1-37(2)32-52(62)67-47-22-12-42(13-23-47)57-58(43-14-24-48(25-15-43)68-53(63)33-38(3)4)60(45-18-28-50(29-19-45)70-55(65)35-40(7)8)61(11,46-20-30-51(31-21-46)71-56(66)36-41(9)10)59(57)44-16-26-49(27-17-44)69-54(64)34-39(5)6/h12-31,37-41H,32-36H2,1-11H3.
What are the key properties of [4-[3-methyl-2,3,4,5-tetrakis[4-(3-methylbutanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 3-methylbutanoate?
[4-[3-methyl-2,3,4,5-tetrakis[4-(3-methylbutanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 3-methylbutanoate has a molecular weight of 961.20 g/mol, XLogP of 13.94, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-methyl-2,3,4,5-tetrakis[4-(3-methylbutanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 3-methylbutanoate is sourced from PubChem (CID 101385509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).