1-butan-2-yl-3-[1-(2-methylpropoxy)ethoxy]benzene

C16H26O2 — CID 58711385

IUPAC1-butan-2-yl-3-[1-(2-methylpropoxy)ethoxy]benzene
SMILESCCC(C)c1cccc(OC(C)OCC(C)C)c1
InChIInChI=1S/C16H26O2/c1-6-13(4)15-8-7-9-16(10-15)18-14(5)17-11-12(2)3/h7-10,12-14H,6,11H2,1-5H3
InChIKeyDMLUCNMERZQWHR-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.60
Rot. Bonds7

About 1-butan-2-yl-3-[1-(2-methylpropoxy)ethoxy]benzene

1-butan-2-yl-3-[1-(2-methylpropoxy)ethoxy]benzene (PubChem CID 58711385) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-butan-2-yl-3-[1-(2-methylpropoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-butan-2-yl-3-[1-(2-methylpropoxy)ethoxy]benzene
PubChem CID58711385
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1-butan-2-yl-3-[1-(2-methylpropoxy)ethoxy]benzene
SMILESCCC(C)c1cccc(OC(C)OCC(C)C)c1
InChIInChI=1S/C16H26O2/c1-6-13(4)15-8-7-9-16(10-15)18-14(5)17-11-12(2)3/h7-10,12-14H,6,11H2,1-5H3
InChIKeyDMLUCNMERZQWHR-UHFFFAOYSA-N
XLogP4.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-3-(2,3-dimethylbutoxy)benzene
CID 130224186
(3-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methanol
CID 59460177
3-[3-(1-ethoxyethoxy)phenyl]-2,5-dimethylhexan-2-amine
CID 123713029
1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 23399142
2-[2-[2-(3-butan-2-ylphenoxy)ethoxy]ethoxy]ethanol
CID 173046953
(1S)-1-[3-[(2S)-butan-2-yl]oxyphenyl]ethanamine
CID 28744549
2-butan-2-yl-1,4-bis(1-ethoxyethoxy)benzene
CID 164764954
3-[3-(difluoromethoxy)phenyl]butanethial
CID 162599895
1-butan-2-yl-3-ethylbenzene
CID 528681
ethane;1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 142361256
1-[3-(4-butan-2-ylphenoxy)phenyl]ethanamine
CID 107665344
1-(3-methoxyphenyl)-1-(2-methylpropoxy)propan-2-amine
CID 55017784

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[1-(2-methylpropoxy)ethoxy]benzene?
The IUPAC name of 1-butan-2-yl-3-[1-(2-methylpropoxy)ethoxy]benzene (CID 58711385) is 1-butan-2-yl-3-[1-(2-methylpropoxy)ethoxy]benzene.
What is the SMILES notation for 1-butan-2-yl-3-[1-(2-methylpropoxy)ethoxy]benzene?
The canonical SMILES for 1-butan-2-yl-3-[1-(2-methylpropoxy)ethoxy]benzene is CCC(C)c1cccc(OC(C)OCC(C)C)c1.
What is the InChIKey of 1-butan-2-yl-3-[1-(2-methylpropoxy)ethoxy]benzene?
The InChIKey is DMLUCNMERZQWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-6-13(4)15-8-7-9-16(10-15)18-14(5)17-11-12(2)3/h7-10,12-14H,6,11H2,1-5H3.
What are the key properties of 1-butan-2-yl-3-[1-(2-methylpropoxy)ethoxy]benzene?
1-butan-2-yl-3-[1-(2-methylpropoxy)ethoxy]benzene has a molecular weight of 250.38 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[1-(2-methylpropoxy)ethoxy]benzene is sourced from PubChem (CID 58711385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).