5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol

C41H68O2 — CID 21499187

IUPAC5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol
SMILESCCCCCCCCCC(C)(C)c1cc(Cc2cc(C(C)(C)CCCCCCCCC)c(O)cc2CC)c(CC)cc1O
InChIInChI=1S/C41H68O2/c1-9-13-15-17-19-21-23-25-40(5,6)36-28-34(32(11-3)30-38(36)42)27-35-29-37(39(43)31-33(35)12-4)41(7,8)26-24-22-20-18-16-14-10-2/h28-31,42-43H,9-27H2,1-8H3
InChIKeyXESSYWAGKYPWEQ-UHFFFAOYSA-N
MW592.99 g/mol
LogP12.65
Rot. Bonds22

About 5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol

5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol (PubChem CID 21499187) has the molecular formula C41H68O2 and a molecular weight of 592.99 g/mol. Its IUPAC name is 5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol.

Molecular Properties

Compound Name5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol
PubChem CID21499187
Molecular FormulaC41H68O2
Molecular Weight592.99 g/mol
Exact Mass592.52
IUPAC Name5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol
SMILESCCCCCCCCCC(C)(C)c1cc(Cc2cc(C(C)(C)CCCCCCCCC)c(O)cc2CC)c(CC)cc1O
InChIInChI=1S/C41H68O2/c1-9-13-15-17-19-21-23-25-40(5,6)36-28-34(32(11-3)30-38(36)42)27-35-29-37(39(43)31-33(35)12-4)41(7,8)26-24-22-20-18-16-14-10-2/h28-31,42-43H,9-27H2,1-8H3
InChIKeyXESSYWAGKYPWEQ-UHFFFAOYSA-N
XLogP12.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.99
LogP ≤ 512.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid
CID 54329774
2-[[2-hydroxy-5-methyl-3-(2-methyloctan-2-yl)phenyl]methyl]-4-methyl-6-(2-methyloctan-2-yl)phenol
CID 22325373
2,5-bis(2-methylheptan-2-yl)phenol
CID 87703895
3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
CID 54423476
2,6-diethyl-4-(2-methylheptan-2-yl)phenol
CID 91497422
4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile
CID 91884767
3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol
CID 54503359
2,6-bis(2-methyloctan-2-yl)phenol
CID 87300429
2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid
CID 22345991
4-[2,6-diethyl-3-hydroxy-4-(2-methylheptan-2-yl)phenyl]butanoic acid
CID 54404280
2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645
carbonic acid;2-(2-methylhexan-2-yl)phenol
CID 88685515

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol?
The IUPAC name of 5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol (CID 21499187) is 5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol.
What is the SMILES notation for 5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol?
The canonical SMILES for 5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol is CCCCCCCCCC(C)(C)c1cc(Cc2cc(C(C)(C)CCCCCCCCC)c(O)cc2CC)c(CC)cc1O.
What is the InChIKey of 5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol?
The InChIKey is XESSYWAGKYPWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68O2/c1-9-13-15-17-19-21-23-25-40(5,6)36-28-34(32(11-3)30-38(36)42)27-35-29-37(39(43)31-33(35)12-4)41(7,8)26-24-22-20-18-16-14-10-2/h28-31,42-43H,9-27H2,1-8H3.
What are the key properties of 5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol?
5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol has a molecular weight of 592.99 g/mol, XLogP of 12.65, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol is sourced from PubChem (CID 21499187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).