1-[2-(4-hexadecoxyphenyl)-3,6-dihydroxy-4,5-dimethylphenyl]ethanone

C32H48O4 — CID 20510465

IUPAC1-[2-(4-hexadecoxyphenyl)-3,6-dihydroxy-4,5-dimethylphenyl]ethanone
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2c(O)c(C)c(C)c(O)c2C(C)=O)cc1
InChIInChI=1S/C32H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-36-28-21-19-27(20-22-28)30-29(26(4)33)31(34)24(2)25(3)32(30)35/h19-22,34-35H,5-18,23H2,1-4H3
InChIKeyJQUOVPONNJJZKO-UHFFFAOYSA-N
MW496.73 g/mol
LogP9.44
Rot. Bonds18

About 1-[2-(4-hexadecoxyphenyl)-3,6-dihydroxy-4,5-dimethylphenyl]ethanone

1-[2-(4-hexadecoxyphenyl)-3,6-dihydroxy-4,5-dimethylphenyl]ethanone (PubChem CID 20510465) has the molecular formula C32H48O4 and a molecular weight of 496.73 g/mol. Its IUPAC name is 1-[2-(4-hexadecoxyphenyl)-3,6-dihydroxy-4,5-dimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-(4-hexadecoxyphenyl)-3,6-dihydroxy-4,5-dimethylphenyl]ethanone
PubChem CID20510465
Molecular FormulaC32H48O4
Molecular Weight496.73 g/mol
Exact Mass496.36
IUPAC Name1-[2-(4-hexadecoxyphenyl)-3,6-dihydroxy-4,5-dimethylphenyl]ethanone
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2c(O)c(C)c(C)c(O)c2C(C)=O)cc1
InChIInChI=1S/C32H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-36-28-21-19-27(20-22-28)30-29(26(4)33)31(34)24(2)25(3)32(30)35/h19-22,34-35H,5-18,23H2,1-4H3
InChIKeyJQUOVPONNJJZKO-UHFFFAOYSA-N
XLogP9.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hexadecoxyphenyl)-3-(1-hydroxyethyl)-5,6-dimethylbenzene-1,4-diol
CID 20510459
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone
CID 90192160
4-octadecoxyphenol
CID 22179059
hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium
CID 161198618
1,4-dipentoxybenzene
CID 18314717
4-(4-heptoxyphenyl)benzenethiol
CID 70387971
4-(4-hexoxyphenyl)benzenethiol
CID 70387562

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hexadecoxyphenyl)-3,6-dihydroxy-4,5-dimethylphenyl]ethanone?
The IUPAC name of 1-[2-(4-hexadecoxyphenyl)-3,6-dihydroxy-4,5-dimethylphenyl]ethanone (CID 20510465) is 1-[2-(4-hexadecoxyphenyl)-3,6-dihydroxy-4,5-dimethylphenyl]ethanone.
What is the SMILES notation for 1-[2-(4-hexadecoxyphenyl)-3,6-dihydroxy-4,5-dimethylphenyl]ethanone?
The canonical SMILES for 1-[2-(4-hexadecoxyphenyl)-3,6-dihydroxy-4,5-dimethylphenyl]ethanone is CCCCCCCCCCCCCCCCOc1ccc(-c2c(O)c(C)c(C)c(O)c2C(C)=O)cc1.
What is the InChIKey of 1-[2-(4-hexadecoxyphenyl)-3,6-dihydroxy-4,5-dimethylphenyl]ethanone?
The InChIKey is JQUOVPONNJJZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-36-28-21-19-27(20-22-28)30-29(26(4)33)31(34)24(2)25(3)32(30)35/h19-22,34-35H,5-18,23H2,1-4H3.
What are the key properties of 1-[2-(4-hexadecoxyphenyl)-3,6-dihydroxy-4,5-dimethylphenyl]ethanone?
1-[2-(4-hexadecoxyphenyl)-3,6-dihydroxy-4,5-dimethylphenyl]ethanone has a molecular weight of 496.73 g/mol, XLogP of 9.44, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hexadecoxyphenyl)-3,6-dihydroxy-4,5-dimethylphenyl]ethanone is sourced from PubChem (CID 20510465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).