5,7-dihydroxy-6,8-dimethyl-2-pentacosan-2-ylchromen-4-one

C36H60O4 — CID 174824708

IUPAC5,7-dihydroxy-6,8-dimethyl-2-pentacosan-2-ylchromen-4-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(C)c1cc(=O)c2c(O)c(C)c(O)c(C)c2o1
InChIInChI=1S/C36H60O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(2)32-27-31(37)33-35(39)29(3)34(38)30(4)36(33)40-32/h27-28,38-39H,5-26H2,1-4H3
InChIKeyYQNWMPMVBOEQQA-UHFFFAOYSA-N
MW556.87 g/mol
LogP11.53
Rot. Bonds23

About 5,7-dihydroxy-6,8-dimethyl-2-pentacosan-2-ylchromen-4-one

5,7-dihydroxy-6,8-dimethyl-2-pentacosan-2-ylchromen-4-one (PubChem CID 174824708) has the molecular formula C36H60O4 and a molecular weight of 556.87 g/mol. Its IUPAC name is 5,7-dihydroxy-6,8-dimethyl-2-pentacosan-2-ylchromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-6,8-dimethyl-2-pentacosan-2-ylchromen-4-one
PubChem CID174824708
Molecular FormulaC36H60O4
Molecular Weight556.87 g/mol
Exact Mass556.45
IUPAC Name5,7-dihydroxy-6,8-dimethyl-2-pentacosan-2-ylchromen-4-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(C)c1cc(=O)c2c(O)c(C)c(O)c(C)c2o1
InChIInChI=1S/C36H60O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(2)32-27-31(37)33-35(39)29(3)34(38)30(4)36(33)40-32/h27-28,38-39H,5-26H2,1-4H3
InChIKeyYQNWMPMVBOEQQA-UHFFFAOYSA-N
XLogP11.53
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.87
LogP ≤ 511.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2,6-di(hexadecan-2-yl)-4-propylphenol
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2-hydroxy-5-methyl-3-octan-2-ylbenzoic acid
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3-pentadecan-2-ylphenol
CID 57199867
1,3-dimethyl-5-tetradecan-2-ylbenzene
CID 54014931
2,6-ditert-butyl-4-dodecan-2-ylphenol
CID 88842140
5-heptadecan-2-yl-4-hydroxy-1H-pyridin-2-one;hydrochloride
CID 70391888
4-hydroxy-6-undecan-5-ylpyran-2-one
CID 54693756
4-[1-(4-hydroxy-3,5-dimethylphenyl)octyl]-2,6-dimethylphenol
CID 135345606

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-6,8-dimethyl-2-pentacosan-2-ylchromen-4-one?
The IUPAC name of 5,7-dihydroxy-6,8-dimethyl-2-pentacosan-2-ylchromen-4-one (CID 174824708) is 5,7-dihydroxy-6,8-dimethyl-2-pentacosan-2-ylchromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-6,8-dimethyl-2-pentacosan-2-ylchromen-4-one?
The canonical SMILES for 5,7-dihydroxy-6,8-dimethyl-2-pentacosan-2-ylchromen-4-one is CCCCCCCCCCCCCCCCCCCCCCCC(C)c1cc(=O)c2c(O)c(C)c(O)c(C)c2o1.
What is the InChIKey of 5,7-dihydroxy-6,8-dimethyl-2-pentacosan-2-ylchromen-4-one?
The InChIKey is YQNWMPMVBOEQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(2)32-27-31(37)33-35(39)29(3)34(38)30(4)36(33)40-32/h27-28,38-39H,5-26H2,1-4H3.
What are the key properties of 5,7-dihydroxy-6,8-dimethyl-2-pentacosan-2-ylchromen-4-one?
5,7-dihydroxy-6,8-dimethyl-2-pentacosan-2-ylchromen-4-one has a molecular weight of 556.87 g/mol, XLogP of 11.53, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-6,8-dimethyl-2-pentacosan-2-ylchromen-4-one is sourced from PubChem (CID 174824708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).