[4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate

C24H30O4 — CID 91549550

IUPAC[4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate
SMILESCCCCCCC(C)(C)OC(=O)c1ccc(OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H30O4/c1-5-6-7-8-17-24(3,4)28-23(26)20-13-15-21(16-14-20)27-22(25)19-11-9-18(2)10-12-19/h9-16H,5-8,17H2,1-4H3
InChIKeyOGRIRUPEIVDRFZ-UHFFFAOYSA-N
MW382.50 g/mol
LogP6.12
Rot. Bonds9

About [4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate

[4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate (PubChem CID 91549550) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is [4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate
PubChem CID91549550
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name[4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate
SMILESCCCCCCC(C)(C)OC(=O)c1ccc(OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H30O4/c1-5-6-7-8-17-24(3,4)28-23(26)20-13-15-21(16-14-20)27-22(25)19-11-9-18(2)10-12-19/h9-16H,5-8,17H2,1-4H3
InChIKeyOGRIRUPEIVDRFZ-UHFFFAOYSA-N
XLogP6.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
heptane;phenyl 4-methylbenzoate
CID 174915519
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
(4-methylphenyl) 2-methyl-2-octyldodecanoate
CID 138503750
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate?
The IUPAC name of [4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate (CID 91549550) is [4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate?
The canonical SMILES for [4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate is CCCCCCC(C)(C)OC(=O)c1ccc(OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate?
The InChIKey is OGRIRUPEIVDRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-5-6-7-8-17-24(3,4)28-23(26)20-13-15-21(16-14-20)27-22(25)19-11-9-18(2)10-12-19/h9-16H,5-8,17H2,1-4H3.
What are the key properties of [4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate?
[4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate has a molecular weight of 382.50 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate is sourced from PubChem (CID 91549550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).