6-methoxy-2,5,7,8-tetramethyl-2-pentadecyl-3H-chromen-4-one

C29H48O3 — CID 118035110

IUPAC6-methoxy-2,5,7,8-tetramethyl-2-pentadecyl-3H-chromen-4-one
SMILESCCCCCCCCCCCCCCCC1(C)CC(=O)c2c(C)c(OC)c(C)c(C)c2O1
InChIInChI=1S/C29H48O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(5)21-25(30)26-24(4)27(31-6)22(2)23(3)28(26)32-29/h7-21H2,1-6H3
InChIKeyGZYBUKGRCKXDIQ-UHFFFAOYSA-N
MW444.70 g/mol
LogP8.83
Rot. Bonds15

About 6-methoxy-2,5,7,8-tetramethyl-2-pentadecyl-3H-chromen-4-one

6-methoxy-2,5,7,8-tetramethyl-2-pentadecyl-3H-chromen-4-one (PubChem CID 118035110) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is 6-methoxy-2,5,7,8-tetramethyl-2-pentadecyl-3H-chromen-4-one.

Molecular Properties

Compound Name6-methoxy-2,5,7,8-tetramethyl-2-pentadecyl-3H-chromen-4-one
PubChem CID118035110
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name6-methoxy-2,5,7,8-tetramethyl-2-pentadecyl-3H-chromen-4-one
SMILESCCCCCCCCCCCCCCCC1(C)CC(=O)c2c(C)c(OC)c(C)c(C)c2O1
InChIInChI=1S/C29H48O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(5)21-25(30)26-24(4)27(31-6)22(2)23(3)28(26)32-29/h7-21H2,1-6H3
InChIKeyGZYBUKGRCKXDIQ-UHFFFAOYSA-N
XLogP8.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-decyl-2,4-dimethyl-3H-pyran-6-one
CID 100943792
2-[(2-hexadecyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl)oxy]ethanol
CID 59347262
methyl 4-[(2R)-6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]butanoate
CID 134972783
2-hexadecyl-6-methoxy-2,5,7,8-tetramethyl-3,4-dihydro-1H-quinoline
CID 70809040
[5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate
CID 101360929
(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 146823201
4,4-di(nonyl)oxolan-2-one
CID 139783002
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
6,7-dimethoxy-2,4-dimethyl-2-(5-morpholin-4-ylpentyl)-3H-1-benzofuran-5-ol
CID 19369865
5,5-diheptyl-4,4-dimethyloxolan-2-one
CID 10781290
2-icosyl-2-methyloxirane
CID 87753382
2-hexadecyl-2-methyloxirane
CID 87444144

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,5,7,8-tetramethyl-2-pentadecyl-3H-chromen-4-one?
The IUPAC name of 6-methoxy-2,5,7,8-tetramethyl-2-pentadecyl-3H-chromen-4-one (CID 118035110) is 6-methoxy-2,5,7,8-tetramethyl-2-pentadecyl-3H-chromen-4-one.
What is the SMILES notation for 6-methoxy-2,5,7,8-tetramethyl-2-pentadecyl-3H-chromen-4-one?
The canonical SMILES for 6-methoxy-2,5,7,8-tetramethyl-2-pentadecyl-3H-chromen-4-one is CCCCCCCCCCCCCCCC1(C)CC(=O)c2c(C)c(OC)c(C)c(C)c2O1.
What is the InChIKey of 6-methoxy-2,5,7,8-tetramethyl-2-pentadecyl-3H-chromen-4-one?
The InChIKey is GZYBUKGRCKXDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(5)21-25(30)26-24(4)27(31-6)22(2)23(3)28(26)32-29/h7-21H2,1-6H3.
What are the key properties of 6-methoxy-2,5,7,8-tetramethyl-2-pentadecyl-3H-chromen-4-one?
6-methoxy-2,5,7,8-tetramethyl-2-pentadecyl-3H-chromen-4-one has a molecular weight of 444.70 g/mol, XLogP of 8.83, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,5,7,8-tetramethyl-2-pentadecyl-3H-chromen-4-one is sourced from PubChem (CID 118035110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).