bis(3-methylbutoxy)methylbenzene

C17H28O2 — CID 3024081

IUPACbis(3-methylbutoxy)methylbenzene
SMILESCC(C)CCOC(OCCC(C)C)c1ccccc1
InChIInChI=1S/C17H28O2/c1-14(2)10-12-18-17(19-13-11-15(3)4)16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3
InChIKeyTVAMBUYNQKUINU-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.81
Rot. Bonds9

About bis(3-methylbutoxy)methylbenzene

bis(3-methylbutoxy)methylbenzene (PubChem CID 3024081) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is bis(3-methylbutoxy)methylbenzene.

Molecular Properties

Compound Namebis(3-methylbutoxy)methylbenzene
PubChem CID3024081
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Namebis(3-methylbutoxy)methylbenzene
SMILESCC(C)CCOC(OCCC(C)C)c1ccccc1
InChIInChI=1S/C17H28O2/c1-14(2)10-12-18-17(19-13-11-15(3)4)16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3
InChIKeyTVAMBUYNQKUINU-UHFFFAOYSA-N
XLogP4.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.81
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 bis(3-methylbutoxy)methylbenzene?
The IUPAC name of bis(3-methylbutoxy)methylbenzene (CID 3024081) is bis(3-methylbutoxy)methylbenzene.
What is the SMILES notation for bis(3-methylbutoxy)methylbenzene?
The canonical SMILES for bis(3-methylbutoxy)methylbenzene is CC(C)CCOC(OCCC(C)C)c1ccccc1.
What is the InChIKey of bis(3-methylbutoxy)methylbenzene?
The InChIKey is TVAMBUYNQKUINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-14(2)10-12-18-17(19-13-11-15(3)4)16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3.
What are the key properties of bis(3-methylbutoxy)methylbenzene?
bis(3-methylbutoxy)methylbenzene has a molecular weight of 264.41 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutoxy)methylbenzene is sourced from PubChem (CID 3024081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).