1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one

C32H56O3 — CID 153384885

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one
SMILESCC(C)(C)c1cc(C(=O)CCCCCCCCCCCCCCCCCO)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H56O3/c1-31(2,3)27-24-26(25-28(30(27)35)32(4,5)6)29(34)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-33/h24-25,33,35H,7-23H2,1-6H3
InChIKeyHPZUXFWAHRXJGE-UHFFFAOYSA-N
MW488.80 g/mol
LogP9.40
Rot. Bonds18

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one

1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one (PubChem CID 153384885) has the molecular formula C32H56O3 and a molecular weight of 488.80 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one
PubChem CID153384885
Molecular FormulaC32H56O3
Molecular Weight488.80 g/mol
Exact Mass488.42
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one
SMILESCC(C)(C)c1cc(C(=O)CCCCCCCCCCCCCCCCCO)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H56O3/c1-31(2,3)27-24-26(25-28(30(27)35)32(4,5)6)29(34)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-33/h24-25,33,35H,7-23H2,1-6H3
InChIKeyHPZUXFWAHRXJGE-UHFFFAOYSA-N
XLogP9.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 59.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
CID 74763904
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
CID 153384876
1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyicosan-1-one
CID 158795341
2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 14210977
1-(3-tert-butyl-5-chloro-4-fluorophenyl)-4-hydroxybutan-1-one
CID 167593818
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]-2,2-dimethylpropoxy]propan-1-one
CID 57118009
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(6-hydroxyhexyl)propanamide
CID 21199521
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-ditert-butylphenyl)propan-1-one
CID 118518907
(E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-17-(oxiran-2-yl)heptadec-10-en-1-one;1-(3,5-ditert-butyl-4-hydroxyphenyl)undec-10-en-1-one;2-oct-7-enyloxirane
CID 158648417
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 5230036
6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one (CID 153384885) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one is CC(C)(C)c1cc(C(=O)CCCCCCCCCCCCCCCCCO)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one?
The InChIKey is HPZUXFWAHRXJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O3/c1-31(2,3)27-24-26(25-28(30(27)35)32(4,5)6)29(34)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-33/h24-25,33,35H,7-23H2,1-6H3.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one has a molecular weight of 488.80 g/mol, XLogP of 9.40, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one is sourced from PubChem (CID 153384885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).