butan-1-ol;1,2,3-trimethylbenzene

C13H22O — CID 174803565

IUPACbutan-1-ol;1,2,3-trimethylbenzene
SMILESCCCCO.Cc1cccc(C)c1C
InChIInChI=1S/C9H12.C4H10O/c1-7-5-4-6-8(2)9(7)3;1-2-3-4-5/h4-6H,1-3H3;5H,2-4H2,1H3
InChIKeyHZTBQESEDHGGDM-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.39
Rot. Bonds2

About butan-1-ol;1,2,3-trimethylbenzene

butan-1-ol;1,2,3-trimethylbenzene (PubChem CID 174803565) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is butan-1-ol;1,2,3-trimethylbenzene.

Molecular Properties

Compound Namebutan-1-ol;1,2,3-trimethylbenzene
PubChem CID174803565
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Namebutan-1-ol;1,2,3-trimethylbenzene
SMILESCCCCO.Cc1cccc(C)c1C
InChIInChI=1S/C9H12.C4H10O/c1-7-5-4-6-8(2)9(7)3;1-2-3-4-5/h4-6H,1-3H3;5H,2-4H2,1H3
InChIKeyHZTBQESEDHGGDM-UHFFFAOYSA-N
XLogP3.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

hexane;1,2,3-trimethylbenzene
CID 159405289
octan-1-ol;1,2-xylene
CID 68579692
benzene;butan-1-ol;toluene
CID 163426889
5-butyl-1,2,3-trimethylbenzene;propan-1-ol;3-(3,4,5-trimethylphenyl)propan-1-ol
CID 158029369
2-butyl-3-methylphenol;2,3-dimethylphenol
CID 67848527
ethane;1,2,3-trimethylbenzene
CID 54068667
benzene;1,2,3-trimethylbenzene
CID 159605245
butan-1-ol
CID 20532113
(1,2,3,4-13C4)butan-1-ol
CID 71309697
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
2,3-dimethylbenzenesulfonic acid;heptane
CID 175269742
potassium;1,2,3-trimethylbenzene;chloride
CID 174813799

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;1,2,3-trimethylbenzene?
The IUPAC name of butan-1-ol;1,2,3-trimethylbenzene (CID 174803565) is butan-1-ol;1,2,3-trimethylbenzene.
What is the SMILES notation for butan-1-ol;1,2,3-trimethylbenzene?
The canonical SMILES for butan-1-ol;1,2,3-trimethylbenzene is CCCCO.Cc1cccc(C)c1C.
What is the InChIKey of butan-1-ol;1,2,3-trimethylbenzene?
The InChIKey is HZTBQESEDHGGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C4H10O/c1-7-5-4-6-8(2)9(7)3;1-2-3-4-5/h4-6H,1-3H3;5H,2-4H2,1H3.
What are the key properties of butan-1-ol;1,2,3-trimethylbenzene?
butan-1-ol;1,2,3-trimethylbenzene has a molecular weight of 194.32 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;1,2,3-trimethylbenzene is sourced from PubChem (CID 174803565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).