3,3-dimethoxybutylbenzene

C12H18O2 — CID 11084747

IUPAC3,3-dimethoxybutylbenzene
SMILESCOC(C)(CCc1ccccc1)OC
InChIInChI=1S/C12H18O2/c1-12(13-2,14-3)10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyNGEGJOWOSRYZOW-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.63
Rot. Bonds5

About 3,3-dimethoxybutylbenzene

3,3-dimethoxybutylbenzene (PubChem CID 11084747) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3,3-dimethoxybutylbenzene.

Molecular Properties

Compound Name3,3-dimethoxybutylbenzene
PubChem CID11084747
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3,3-dimethoxybutylbenzene
SMILESCOC(C)(CCc1ccccc1)OC
InChIInChI=1S/C12H18O2/c1-12(13-2,14-3)10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyNGEGJOWOSRYZOW-UHFFFAOYSA-N
XLogP2.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxybutylbenzene?
The IUPAC name of 3,3-dimethoxybutylbenzene (CID 11084747) is 3,3-dimethoxybutylbenzene.
What is the SMILES notation for 3,3-dimethoxybutylbenzene?
The canonical SMILES for 3,3-dimethoxybutylbenzene is COC(C)(CCc1ccccc1)OC.
What is the InChIKey of 3,3-dimethoxybutylbenzene?
The InChIKey is NGEGJOWOSRYZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-12(13-2,14-3)10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of 3,3-dimethoxybutylbenzene?
3,3-dimethoxybutylbenzene has a molecular weight of 194.27 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxybutylbenzene is sourced from PubChem (CID 11084747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).