4-[1,1-bis(5-butyl-4-hydroxy-2-methylphenyl)heptadecan-3-yl]-2-butyl-5-methylphenol

C50H78O3 — CID 174701958

IUPAC4-[1,1-bis(5-butyl-4-hydroxy-2-methylphenyl)heptadecan-3-yl]-2-butyl-5-methylphenol
SMILESCCCCCCCCCCCCCCC(CC(c1cc(CCCC)c(O)cc1C)c1cc(CCCC)c(O)cc1C)c1cc(CCCC)c(O)cc1C
InChIInChI=1S/C50H78O3/c1-8-12-16-17-18-19-20-21-22-23-24-25-29-40(44-34-41(26-13-9-2)48(51)30-37(44)5)33-47(45-35-42(27-14-10-3)49(52)31-38(45)6)46-36-43(28-15-11-4)50(53)32-39(46)7/h30-32,34-36,40,47,51-53H,8-29,33H2,1-7H3
InChIKeyRMEWLFQQANKYGC-UHFFFAOYSA-N
MW727.17 g/mol
LogP15.15
Rot. Bonds27

About 4-[1,1-bis(5-butyl-4-hydroxy-2-methylphenyl)heptadecan-3-yl]-2-butyl-5-methylphenol

4-[1,1-bis(5-butyl-4-hydroxy-2-methylphenyl)heptadecan-3-yl]-2-butyl-5-methylphenol (PubChem CID 174701958) has the molecular formula C50H78O3 and a molecular weight of 727.17 g/mol. Its IUPAC name is 4-[1,1-bis(5-butyl-4-hydroxy-2-methylphenyl)heptadecan-3-yl]-2-butyl-5-methylphenol.

Molecular Properties

Compound Name4-[1,1-bis(5-butyl-4-hydroxy-2-methylphenyl)heptadecan-3-yl]-2-butyl-5-methylphenol
PubChem CID174701958
Molecular FormulaC50H78O3
Molecular Weight727.17 g/mol
Exact Mass726.60
IUPAC Name4-[1,1-bis(5-butyl-4-hydroxy-2-methylphenyl)heptadecan-3-yl]-2-butyl-5-methylphenol
SMILESCCCCCCCCCCCCCCC(CC(c1cc(CCCC)c(O)cc1C)c1cc(CCCC)c(O)cc1C)c1cc(CCCC)c(O)cc1C
InChIInChI=1S/C50H78O3/c1-8-12-16-17-18-19-20-21-22-23-24-25-29-40(44-34-41(26-13-9-2)48(51)30-37(44)5)33-47(45-35-42(27-14-10-3)49(52)31-38(45)6)46-36-43(28-15-11-4)50(53)32-39(46)7/h30-32,34-36,40,47,51-53H,8-29,33H2,1-7H3
InChIKeyRMEWLFQQANKYGC-UHFFFAOYSA-N
XLogP15.15
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.17
LogP ≤ 515.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-4-[1-(5-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite
CID 175689697
2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite
CID 157394982
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid
CID 118862120
4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol
CID 135345643
2-dodecan-4-yl-5-dodecan-5-ylbenzene-1,4-diol
CID 154127872
4-chloro-5-methyl-2-octan-2-ylphenol
CID 15788408
4-[1-(4-hydroxy-2,5-dimethylphenyl)butyl]-2,5-dimethylphenol
CID 22947162
4-butyl-3,6-dimethylbenzene-1,2-diol
CID 87874831
2-butyl-5-pentadecylphenol
CID 175271686
10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
CID 23471248
3-(3,5-diethyl-4-hydroxyphenyl)tricosanoic acid
CID 118862198

Frequently Asked Questions

What is the IUPAC name of 4-[1,1-bis(5-butyl-4-hydroxy-2-methylphenyl)heptadecan-3-yl]-2-butyl-5-methylphenol?
The IUPAC name of 4-[1,1-bis(5-butyl-4-hydroxy-2-methylphenyl)heptadecan-3-yl]-2-butyl-5-methylphenol (CID 174701958) is 4-[1,1-bis(5-butyl-4-hydroxy-2-methylphenyl)heptadecan-3-yl]-2-butyl-5-methylphenol.
What is the SMILES notation for 4-[1,1-bis(5-butyl-4-hydroxy-2-methylphenyl)heptadecan-3-yl]-2-butyl-5-methylphenol?
The canonical SMILES for 4-[1,1-bis(5-butyl-4-hydroxy-2-methylphenyl)heptadecan-3-yl]-2-butyl-5-methylphenol is CCCCCCCCCCCCCCC(CC(c1cc(CCCC)c(O)cc1C)c1cc(CCCC)c(O)cc1C)c1cc(CCCC)c(O)cc1C.
What is the InChIKey of 4-[1,1-bis(5-butyl-4-hydroxy-2-methylphenyl)heptadecan-3-yl]-2-butyl-5-methylphenol?
The InChIKey is RMEWLFQQANKYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H78O3/c1-8-12-16-17-18-19-20-21-22-23-24-25-29-40(44-34-41(26-13-9-2)48(51)30-37(44)5)33-47(45-35-42(27-14-10-3)49(52)31-38(45)6)46-36-43(28-15-11-4)50(53)32-39(46)7/h30-32,34-36,40,47,51-53H,8-29,33H2,1-7H3.
What are the key properties of 4-[1,1-bis(5-butyl-4-hydroxy-2-methylphenyl)heptadecan-3-yl]-2-butyl-5-methylphenol?
4-[1,1-bis(5-butyl-4-hydroxy-2-methylphenyl)heptadecan-3-yl]-2-butyl-5-methylphenol has a molecular weight of 727.17 g/mol, XLogP of 15.15, 27 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-bis(5-butyl-4-hydroxy-2-methylphenyl)heptadecan-3-yl]-2-butyl-5-methylphenol is sourced from PubChem (CID 174701958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).