1-butoxybutane;1,2,4-trimethylbenzene

C17H30O — CID 90311214

IUPAC1-butoxybutane;1,2,4-trimethylbenzene
SMILESCCCCOCCCC.Cc1ccc(C)c(C)c1
InChIInChI=1S/C9H12.C8H18O/c1-7-4-5-8(2)9(3)6-7;1-3-5-7-9-8-6-4-2/h4-6H,1-3H3;3-8H2,1-2H3
InChIKeyFEMTYCNEZHXHFO-UHFFFAOYSA-N
MW250.43 g/mol
LogP5.22
Rot. Bonds6

About 1-butoxybutane;1,2,4-trimethylbenzene

1-butoxybutane;1,2,4-trimethylbenzene (PubChem CID 90311214) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is 1-butoxybutane;1,2,4-trimethylbenzene.

Molecular Properties

Compound Name1-butoxybutane;1,2,4-trimethylbenzene
PubChem CID90311214
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name1-butoxybutane;1,2,4-trimethylbenzene
SMILESCCCCOCCCC.Cc1ccc(C)c(C)c1
InChIInChI=1S/C9H12.C8H18O/c1-7-4-5-8(2)9(3)6-7;1-3-5-7-9-8-6-4-2/h4-6H,1-3H3;3-8H2,1-2H3
InChIKeyFEMTYCNEZHXHFO-UHFFFAOYSA-N
XLogP5.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.22
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

butane;ethane;1,2,4-trimethylbenzene
CID 143613706
1,4-dimethyl-2-(3-propoxypropyl)benzene
CID 121277387
4-(butoxymethyl)-1,2-dimethylbenzene
CID 57131464
4-[2-(2-hexoxyethoxy)ethoxy]-1,2-dimethylbenzene
CID 129113813
1,2,4-trimethylbenzene
CID 7247
ethane;propane;bis(1,2,4-trimethylbenzene);1,4-xylene
CID 144816879
1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-4-methylbenzene
CID 104567700
1-(2-butoxyethoxy)-4-methylbenzene
CID 64765824
1-(3-butoxypropyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870596
1,4-dimethyl-2-pentoxybenzene
CID 59184214
azane;1,2,4-trimethylbenzene;hydrochloride
CID 174988554
1-butoxybutane;propan-2-ol;1,3,5-trimethylbenzene
CID 67628315

Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;1,2,4-trimethylbenzene?
The IUPAC name of 1-butoxybutane;1,2,4-trimethylbenzene (CID 90311214) is 1-butoxybutane;1,2,4-trimethylbenzene.
What is the SMILES notation for 1-butoxybutane;1,2,4-trimethylbenzene?
The canonical SMILES for 1-butoxybutane;1,2,4-trimethylbenzene is CCCCOCCCC.Cc1ccc(C)c(C)c1.
What is the InChIKey of 1-butoxybutane;1,2,4-trimethylbenzene?
The InChIKey is FEMTYCNEZHXHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C8H18O/c1-7-4-5-8(2)9(3)6-7;1-3-5-7-9-8-6-4-2/h4-6H,1-3H3;3-8H2,1-2H3.
What are the key properties of 1-butoxybutane;1,2,4-trimethylbenzene?
1-butoxybutane;1,2,4-trimethylbenzene has a molecular weight of 250.43 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;1,2,4-trimethylbenzene is sourced from PubChem (CID 90311214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).