5-butyl-1,2,3-trimethylbenzene;propan-1-ol;3-(3,4,5-trimethylphenyl)propan-1-ol

C28H46O2 — CID 158029369

IUPAC5-butyl-1,2,3-trimethylbenzene;propan-1-ol;3-(3,4,5-trimethylphenyl)propan-1-ol
SMILESCCCCc1cc(C)c(C)c(C)c1.CCCO.Cc1cc(CCCO)cc(C)c1C
InChIInChI=1S/C13H20.C12H18O.C3H8O/c1-5-6-7-13-8-10(2)12(4)11(3)9-13;1-9-7-12(5-4-6-13)8-10(2)11(9)3;1-2-3-4/h8-9H,5-7H2,1-4H3;7-8,13H,4-6H2,1-3H3;4H,2-3H2,1H3
InChIKeyFGZNHFAVSDFXGB-UHFFFAOYSA-N
MW414.67 g/mol
LogP6.88
Rot. Bonds7

About 5-butyl-1,2,3-trimethylbenzene;propan-1-ol;3-(3,4,5-trimethylphenyl)propan-1-ol

5-butyl-1,2,3-trimethylbenzene;propan-1-ol;3-(3,4,5-trimethylphenyl)propan-1-ol (PubChem CID 158029369) has the molecular formula C28H46O2 and a molecular weight of 414.67 g/mol. Its IUPAC name is 5-butyl-1,2,3-trimethylbenzene;propan-1-ol;3-(3,4,5-trimethylphenyl)propan-1-ol.

Molecular Properties

Compound Name5-butyl-1,2,3-trimethylbenzene;propan-1-ol;3-(3,4,5-trimethylphenyl)propan-1-ol
PubChem CID158029369
Molecular FormulaC28H46O2
Molecular Weight414.67 g/mol
Exact Mass414.35
IUPAC Name5-butyl-1,2,3-trimethylbenzene;propan-1-ol;3-(3,4,5-trimethylphenyl)propan-1-ol
SMILESCCCCc1cc(C)c(C)c(C)c1.CCCO.Cc1cc(CCCO)cc(C)c1C
InChIInChI=1S/C13H20.C12H18O.C3H8O/c1-5-6-7-13-8-10(2)12(4)11(3)9-13;1-9-7-12(5-4-6-13)8-10(2)11(9)3;1-2-3-4/h8-9H,5-7H2,1-4H3;7-8,13H,4-6H2,1-3H3;4H,2-3H2,1H3
InChIKeyFGZNHFAVSDFXGB-UHFFFAOYSA-N
XLogP6.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1,2,3-trimethylbenzene;propan-1-ol;3-(3,4,5-trimethylphenyl)propan-1-ol?
The IUPAC name of 5-butyl-1,2,3-trimethylbenzene;propan-1-ol;3-(3,4,5-trimethylphenyl)propan-1-ol (CID 158029369) is 5-butyl-1,2,3-trimethylbenzene;propan-1-ol;3-(3,4,5-trimethylphenyl)propan-1-ol.
What is the SMILES notation for 5-butyl-1,2,3-trimethylbenzene;propan-1-ol;3-(3,4,5-trimethylphenyl)propan-1-ol?
The canonical SMILES for 5-butyl-1,2,3-trimethylbenzene;propan-1-ol;3-(3,4,5-trimethylphenyl)propan-1-ol is CCCCc1cc(C)c(C)c(C)c1.CCCO.Cc1cc(CCCO)cc(C)c1C.
What is the InChIKey of 5-butyl-1,2,3-trimethylbenzene;propan-1-ol;3-(3,4,5-trimethylphenyl)propan-1-ol?
The InChIKey is FGZNHFAVSDFXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.C12H18O.C3H8O/c1-5-6-7-13-8-10(2)12(4)11(3)9-13;1-9-7-12(5-4-6-13)8-10(2)11(9)3;1-2-3-4/h8-9H,5-7H2,1-4H3;7-8,13H,4-6H2,1-3H3;4H,2-3H2,1H3.
What are the key properties of 5-butyl-1,2,3-trimethylbenzene;propan-1-ol;3-(3,4,5-trimethylphenyl)propan-1-ol?
5-butyl-1,2,3-trimethylbenzene;propan-1-ol;3-(3,4,5-trimethylphenyl)propan-1-ol has a molecular weight of 414.67 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1,2,3-trimethylbenzene;propan-1-ol;3-(3,4,5-trimethylphenyl)propan-1-ol is sourced from PubChem (CID 158029369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).