1-[bis(2-methylpropoxy)methyl]-2-methylbenzene

C16H26O2 — CID 22034846

IUPAC1-[bis(2-methylpropoxy)methyl]-2-methylbenzene
SMILESCc1ccccc1C(OCC(C)C)OCC(C)C
InChIInChI=1S/C16H26O2/c1-12(2)10-17-16(18-11-13(3)4)15-9-7-6-8-14(15)5/h6-9,12-13,16H,10-11H2,1-5H3
InChIKeyXJYAOCNTIIDCQV-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.34
Rot. Bonds7

About 1-[bis(2-methylpropoxy)methyl]-2-methylbenzene

1-[bis(2-methylpropoxy)methyl]-2-methylbenzene (PubChem CID 22034846) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-[bis(2-methylpropoxy)methyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[bis(2-methylpropoxy)methyl]-2-methylbenzene
PubChem CID22034846
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1-[bis(2-methylpropoxy)methyl]-2-methylbenzene
SMILESCc1ccccc1C(OCC(C)C)OCC(C)C
InChIInChI=1S/C16H26O2/c1-12(2)10-17-16(18-11-13(3)4)15-9-7-6-8-14(15)5/h6-9,12-13,16H,10-11H2,1-5H3
InChIKeyXJYAOCNTIIDCQV-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
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-[di(propan-2-yloxy)methyl]-2-methylbenzene
CID 22034845
N-[2-(2-methylphenyl)-2-(2-methylpropoxy)ethyl]cyclopropanamine
CID 62105981
2-(2-methylphenyl)-2-[2-(2-methylpropoxy)ethoxy]ethanamine
CID 106447029
N-methyl-1-(2-methylphenyl)-2-[2-(2-methylpropoxy)ethoxy]ethanamine
CID 106447365
1-methyl-2-(3-methylpentan-2-yl)benzene
CID 23555669
1-methyl-2-(3-methylbutan-2-yl)benzene;2-methylpropyl acetate
CID 159813923
N-[2-(2-methylphenyl)-2-[2-(2-methylpropoxy)ethoxy]ethyl]propan-2-amine
CID 106449233
2-(3-methylbutoxy)-1-(2-methylphenyl)ethanamine
CID 43184265
1-(2,2-difluoroethoxy)-1-(2-methylphenyl)propan-2-amine
CID 82004722
1-methyl-2-[2-methyl-1-(2-methylphenyl)propyl]benzene
CID 14267704
1-[[(1R)-1-(2-methylphenyl)ethyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 81374323
O-[1-(2-methylphenyl)ethyl]hydroxylamine
CID 117104896

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-methylpropoxy)methyl]-2-methylbenzene?
The IUPAC name of 1-[bis(2-methylpropoxy)methyl]-2-methylbenzene (CID 22034846) is 1-[bis(2-methylpropoxy)methyl]-2-methylbenzene.
What is the SMILES notation for 1-[bis(2-methylpropoxy)methyl]-2-methylbenzene?
The canonical SMILES for 1-[bis(2-methylpropoxy)methyl]-2-methylbenzene is Cc1ccccc1C(OCC(C)C)OCC(C)C.
What is the InChIKey of 1-[bis(2-methylpropoxy)methyl]-2-methylbenzene?
The InChIKey is XJYAOCNTIIDCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-12(2)10-17-16(18-11-13(3)4)15-9-7-6-8-14(15)5/h6-9,12-13,16H,10-11H2,1-5H3.
What are the key properties of 1-[bis(2-methylpropoxy)methyl]-2-methylbenzene?
1-[bis(2-methylpropoxy)methyl]-2-methylbenzene has a molecular weight of 250.38 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-methylpropoxy)methyl]-2-methylbenzene is sourced from PubChem (CID 22034846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).