1,2-dihexyl-9,9-dimethylxanthene

C27H38O — CID 70129597

IUPAC1,2-dihexyl-9,9-dimethylxanthene
SMILESCCCCCCc1ccc2c(c1CCCCCC)C(C)(C)c1ccccc1O2
InChIInChI=1S/C27H38O/c1-5-7-9-11-15-21-19-20-25-26(22(21)16-12-10-8-6-2)27(3,4)23-17-13-14-18-24(23)28-25/h13-14,17-20H,5-12,15-16H2,1-4H3
InChIKeyLGKSCGYJVRXTIH-UHFFFAOYSA-N
MW378.60 g/mol
LogP8.36
Rot. Bonds10

About 1,2-dihexyl-9,9-dimethylxanthene

1,2-dihexyl-9,9-dimethylxanthene (PubChem CID 70129597) has the molecular formula C27H38O and a molecular weight of 378.60 g/mol. Its IUPAC name is 1,2-dihexyl-9,9-dimethylxanthene.

Molecular Properties

Compound Name1,2-dihexyl-9,9-dimethylxanthene
PubChem CID70129597
Molecular FormulaC27H38O
Molecular Weight378.60 g/mol
Exact Mass378.29
IUPAC Name1,2-dihexyl-9,9-dimethylxanthene
SMILESCCCCCCc1ccc2c(c1CCCCCC)C(C)(C)c1ccccc1O2
InChIInChI=1S/C27H38O/c1-5-7-9-11-15-21-19-20-25-26(22(21)16-12-10-8-6-2)27(3,4)23-17-13-14-18-24(23)28-25/h13-14,17-20H,5-12,15-16H2,1-4H3
InChIKeyLGKSCGYJVRXTIH-UHFFFAOYSA-N
XLogP8.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 58.36
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-didecyl-9,9-dimethylxanthene
CID 70130901
7-pentylspiro[2-benzofuran-3,9'-xanthene]-1-one
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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-dihexyl-9,9-dimethylxanthene?
The IUPAC name of 1,2-dihexyl-9,9-dimethylxanthene (CID 70129597) is 1,2-dihexyl-9,9-dimethylxanthene.
What is the SMILES notation for 1,2-dihexyl-9,9-dimethylxanthene?
The canonical SMILES for 1,2-dihexyl-9,9-dimethylxanthene is CCCCCCc1ccc2c(c1CCCCCC)C(C)(C)c1ccccc1O2.
What is the InChIKey of 1,2-dihexyl-9,9-dimethylxanthene?
The InChIKey is LGKSCGYJVRXTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O/c1-5-7-9-11-15-21-19-20-25-26(22(21)16-12-10-8-6-2)27(3,4)23-17-13-14-18-24(23)28-25/h13-14,17-20H,5-12,15-16H2,1-4H3.
What are the key properties of 1,2-dihexyl-9,9-dimethylxanthene?
1,2-dihexyl-9,9-dimethylxanthene has a molecular weight of 378.60 g/mol, XLogP of 8.36, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihexyl-9,9-dimethylxanthene is sourced from PubChem (CID 70129597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).