1,1-bis(2,3,4,5,6-pentamethylphenyl)ethyl acetate

C26H36O2 — CID 20673234

IUPAC1,1-bis(2,3,4,5,6-pentamethylphenyl)ethyl acetate
SMILESCC(=O)OC(C)(c1c(C)c(C)c(C)c(C)c1C)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C26H36O2/c1-13-15(3)19(7)24(20(8)16(13)4)26(12,28-23(11)27)25-21(9)17(5)14(2)18(6)22(25)10/h1-12H3
InChIKeyFANUALRWDOBFDA-UHFFFAOYSA-N
MW380.57 g/mol
LogP6.60
Rot. Bonds3

About 1,1-bis(2,3,4,5,6-pentamethylphenyl)ethyl acetate

1,1-bis(2,3,4,5,6-pentamethylphenyl)ethyl acetate (PubChem CID 20673234) has the molecular formula C26H36O2 and a molecular weight of 380.57 g/mol. Its IUPAC name is 1,1-bis(2,3,4,5,6-pentamethylphenyl)ethyl acetate.

Molecular Properties

Compound Name1,1-bis(2,3,4,5,6-pentamethylphenyl)ethyl acetate
PubChem CID20673234
Molecular FormulaC26H36O2
Molecular Weight380.57 g/mol
Exact Mass380.27
IUPAC Name1,1-bis(2,3,4,5,6-pentamethylphenyl)ethyl acetate
SMILESCC(=O)OC(C)(c1c(C)c(C)c(C)c(C)c1C)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C26H36O2/c1-13-15(3)19(7)24(20(8)16(13)4)26(12,28-23(11)27)25-21(9)17(5)14(2)18(6)22(25)10/h1-12H3
InChIKeyFANUALRWDOBFDA-UHFFFAOYSA-N
XLogP6.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2,3,4,5,6-pentamethylphenyl)ethyl acetate?
The IUPAC name of 1,1-bis(2,3,4,5,6-pentamethylphenyl)ethyl acetate (CID 20673234) is 1,1-bis(2,3,4,5,6-pentamethylphenyl)ethyl acetate.
What is the SMILES notation for 1,1-bis(2,3,4,5,6-pentamethylphenyl)ethyl acetate?
The canonical SMILES for 1,1-bis(2,3,4,5,6-pentamethylphenyl)ethyl acetate is CC(=O)OC(C)(c1c(C)c(C)c(C)c(C)c1C)c1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of 1,1-bis(2,3,4,5,6-pentamethylphenyl)ethyl acetate?
The InChIKey is FANUALRWDOBFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O2/c1-13-15(3)19(7)24(20(8)16(13)4)26(12,28-23(11)27)25-21(9)17(5)14(2)18(6)22(25)10/h1-12H3.
What are the key properties of 1,1-bis(2,3,4,5,6-pentamethylphenyl)ethyl acetate?
1,1-bis(2,3,4,5,6-pentamethylphenyl)ethyl acetate has a molecular weight of 380.57 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2,3,4,5,6-pentamethylphenyl)ethyl acetate is sourced from PubChem (CID 20673234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).