1,2-didecyl-9,9-dimethylxanthene

C35H54O — CID 70130901

IUPAC1,2-didecyl-9,9-dimethylxanthene
SMILESCCCCCCCCCCc1ccc2c(c1CCCCCCCCCC)C(C)(C)c1ccccc1O2
InChIInChI=1S/C35H54O/c1-5-7-9-11-13-15-17-19-23-29-27-28-33-34(30(29)24-20-18-16-14-12-10-8-6-2)35(3,4)31-25-21-22-26-32(31)36-33/h21-22,25-28H,5-20,23-24H2,1-4H3
InChIKeyIGYSQZUCCAFBGA-UHFFFAOYSA-N
MW490.82 g/mol
LogP11.48
Rot. Bonds18

About 1,2-didecyl-9,9-dimethylxanthene

1,2-didecyl-9,9-dimethylxanthene (PubChem CID 70130901) has the molecular formula C35H54O and a molecular weight of 490.82 g/mol. Its IUPAC name is 1,2-didecyl-9,9-dimethylxanthene.

Molecular Properties

Compound Name1,2-didecyl-9,9-dimethylxanthene
PubChem CID70130901
Molecular FormulaC35H54O
Molecular Weight490.82 g/mol
Exact Mass490.42
IUPAC Name1,2-didecyl-9,9-dimethylxanthene
SMILESCCCCCCCCCCc1ccc2c(c1CCCCCCCCCC)C(C)(C)c1ccccc1O2
InChIInChI=1S/C35H54O/c1-5-7-9-11-13-15-17-19-23-29-27-28-33-34(30(29)24-20-18-16-14-12-10-8-6-2)35(3,4)31-25-21-22-26-32(31)36-33/h21-22,25-28H,5-20,23-24H2,1-4H3
InChIKeyIGYSQZUCCAFBGA-UHFFFAOYSA-N
XLogP11.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.82
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-dihexyl-9,9-dimethylxanthene
CID 70129597
7-pentylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 173051424
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CID 175505104
1,2,3-tri(icosyl)benzene
CID 90987509
1,2-dibutyl-3-dodecylbenzene
CID 91050964
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1-heptyl-2-methyl-10H-phenoxazine
CID 91198845
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
1-[(2-methylphenyl)methyl]-2,3-dioctylbenzene
CID 173103678
9,9-dimethylxanthene-1,2-diol
CID 150510320
2-butyl-1-octyl-3-propylbenzene
CID 141216645

Frequently Asked Questions

What is the IUPAC name of 1,2-didecyl-9,9-dimethylxanthene?
The IUPAC name of 1,2-didecyl-9,9-dimethylxanthene (CID 70130901) is 1,2-didecyl-9,9-dimethylxanthene.
What is the SMILES notation for 1,2-didecyl-9,9-dimethylxanthene?
The canonical SMILES for 1,2-didecyl-9,9-dimethylxanthene is CCCCCCCCCCc1ccc2c(c1CCCCCCCCCC)C(C)(C)c1ccccc1O2.
What is the InChIKey of 1,2-didecyl-9,9-dimethylxanthene?
The InChIKey is IGYSQZUCCAFBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54O/c1-5-7-9-11-13-15-17-19-23-29-27-28-33-34(30(29)24-20-18-16-14-12-10-8-6-2)35(3,4)31-25-21-22-26-32(31)36-33/h21-22,25-28H,5-20,23-24H2,1-4H3.
What are the key properties of 1,2-didecyl-9,9-dimethylxanthene?
1,2-didecyl-9,9-dimethylxanthene has a molecular weight of 490.82 g/mol, XLogP of 11.48, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-didecyl-9,9-dimethylxanthene is sourced from PubChem (CID 70130901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).