[2,4-di(cyclooctyl)phenyl] 3,5-di(cyclooctyl)-4-hydroxybenzoate

C45H66O3 — CID 21424395

IUPAC[2,4-di(cyclooctyl)phenyl] 3,5-di(cyclooctyl)-4-hydroxybenzoate
SMILESO=C(Oc1ccc(C2CCCCCCC2)cc1C1CCCCCCC1)c1cc(C2CCCCCCC2)c(O)c(C2CCCCCCC2)c1
InChIInChI=1S/C45H66O3/c46-44-41(36-25-17-9-3-10-18-26-36)32-39(33-42(44)37-27-19-11-4-12-20-28-37)45(47)48-43-30-29-38(34-21-13-5-1-6-14-22-34)31-40(43)35-23-15-7-2-8-16-24-35/h29-37,46H,1-28H2
InChIKeyWCULFLHJFWGNMY-UHFFFAOYSA-N
MW655.02 g/mol
LogP13.92
Rot. Bonds6

About [2,4-di(cyclooctyl)phenyl] 3,5-di(cyclooctyl)-4-hydroxybenzoate

[2,4-di(cyclooctyl)phenyl] 3,5-di(cyclooctyl)-4-hydroxybenzoate (PubChem CID 21424395) has the molecular formula C45H66O3 and a molecular weight of 655.02 g/mol. Its IUPAC name is [2,4-di(cyclooctyl)phenyl] 3,5-di(cyclooctyl)-4-hydroxybenzoate.

Molecular Properties

Compound Name[2,4-di(cyclooctyl)phenyl] 3,5-di(cyclooctyl)-4-hydroxybenzoate
PubChem CID21424395
Molecular FormulaC45H66O3
Molecular Weight655.02 g/mol
Exact Mass654.50
IUPAC Name[2,4-di(cyclooctyl)phenyl] 3,5-di(cyclooctyl)-4-hydroxybenzoate
SMILESO=C(Oc1ccc(C2CCCCCCC2)cc1C1CCCCCCC1)c1cc(C2CCCCCCC2)c(O)c(C2CCCCCCC2)c1
InChIInChI=1S/C45H66O3/c46-44-41(36-25-17-9-3-10-18-26-36)32-39(33-42(44)37-27-19-11-4-12-20-28-37)45(47)48-43-30-29-38(34-21-13-5-1-6-14-22-34)31-40(43)35-23-15-7-2-8-16-24-35/h29-37,46H,1-28H2
InChIKeyWCULFLHJFWGNMY-UHFFFAOYSA-N
XLogP13.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.02
LogP ≤ 513.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2,4-di(cyclooctyl)phenyl] 3,5-di(cyclooctyl)-4-hydroxybenzoate with MolForge

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Related Compounds

ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol
CID 145222874
[3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate
CID 2831606
4-O-[2-cyclohexyl-4-[(3-cyclohexyl-4-methylphenyl)methyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22898042
(2,4-dicyclohexylphenyl) difluoro phosphite
CID 22166118
3-cyclohexyl-4-methoxybenzoic acid
CID 21199438
2,5-di(cyclononyl)phenol
CID 57426125
[3-cyclohexyl-4-[4-(4-nitrophenoxy)benzoyl]oxyphenyl] 4-(4-nitrophenoxy)benzoate
CID 46494976
4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid
CID 176725469
1-(3-cyclopentyl-4-methoxyphenyl)ethanone
CID 84683848
phenyl 3-cyclohexylbenzoate
CID 67161898
(4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate
CID 22310284
2-amino-4,6-dicyclohexylphenol
CID 139812455

Frequently Asked Questions

What is the IUPAC name of [2,4-di(cyclooctyl)phenyl] 3,5-di(cyclooctyl)-4-hydroxybenzoate?
The IUPAC name of [2,4-di(cyclooctyl)phenyl] 3,5-di(cyclooctyl)-4-hydroxybenzoate (CID 21424395) is [2,4-di(cyclooctyl)phenyl] 3,5-di(cyclooctyl)-4-hydroxybenzoate.
What is the SMILES notation for [2,4-di(cyclooctyl)phenyl] 3,5-di(cyclooctyl)-4-hydroxybenzoate?
The canonical SMILES for [2,4-di(cyclooctyl)phenyl] 3,5-di(cyclooctyl)-4-hydroxybenzoate is O=C(Oc1ccc(C2CCCCCCC2)cc1C1CCCCCCC1)c1cc(C2CCCCCCC2)c(O)c(C2CCCCCCC2)c1.
What is the InChIKey of [2,4-di(cyclooctyl)phenyl] 3,5-di(cyclooctyl)-4-hydroxybenzoate?
The InChIKey is WCULFLHJFWGNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66O3/c46-44-41(36-25-17-9-3-10-18-26-36)32-39(33-42(44)37-27-19-11-4-12-20-28-37)45(47)48-43-30-29-38(34-21-13-5-1-6-14-22-34)31-40(43)35-23-15-7-2-8-16-24-35/h29-37,46H,1-28H2.
What are the key properties of [2,4-di(cyclooctyl)phenyl] 3,5-di(cyclooctyl)-4-hydroxybenzoate?
[2,4-di(cyclooctyl)phenyl] 3,5-di(cyclooctyl)-4-hydroxybenzoate has a molecular weight of 655.02 g/mol, XLogP of 13.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-di(cyclooctyl)phenyl] 3,5-di(cyclooctyl)-4-hydroxybenzoate is sourced from PubChem (CID 21424395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).