1-[di(butan-2-yloxy)methyl]-3-methylbenzene

C16H26O2 — CID 23199715

IUPAC1-[di(butan-2-yloxy)methyl]-3-methylbenzene
SMILESCCC(C)OC(OC(C)CC)c1cccc(C)c1
InChIInChI=1S/C16H26O2/c1-6-13(4)17-16(18-14(5)7-2)15-10-8-9-12(3)11-15/h8-11,13-14,16H,6-7H2,1-5H3
InChIKeyQHNRCWIFVUJVOD-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.62
Rot. Bonds7

About 1-[di(butan-2-yloxy)methyl]-3-methylbenzene

1-[di(butan-2-yloxy)methyl]-3-methylbenzene (PubChem CID 23199715) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-[di(butan-2-yloxy)methyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[di(butan-2-yloxy)methyl]-3-methylbenzene
PubChem CID23199715
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1-[di(butan-2-yloxy)methyl]-3-methylbenzene
SMILESCCC(C)OC(OC(C)CC)c1cccc(C)c1
InChIInChI=1S/C16H26O2/c1-6-13(4)17-16(18-14(5)7-2)15-10-8-9-12(3)11-15/h8-11,13-14,16H,6-7H2,1-5H3
InChIKeyQHNRCWIFVUJVOD-UHFFFAOYSA-N
XLogP4.62
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 ≤ 54.62
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-methyl-3-[1-[2-(3-methylphenyl)butoxy]butan-2-yl]benzene
CID 139620258
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
3-(3-methylphenyl)pentan-2-ol
CID 130543430
[butan-2-yloxy(ethoxy)methyl]benzene
CID 139725310
1-(diisocyanomethyl)-3-methylbenzene
CID 57015247
triethoxy-[1-(3-methylphenyl)ethyl]silane
CID 139239900
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
1-(1-hydroperoxyethyl)-3-methylbenzene
CID 131858292
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
1-(1-methoxypropan-2-yl)-3-methylbenzene
CID 88998801
1-[(1R)-1-azidopropyl]-3-methylbenzene
CID 130543467
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535

Frequently Asked Questions

What is the IUPAC name of 1-[di(butan-2-yloxy)methyl]-3-methylbenzene?
The IUPAC name of 1-[di(butan-2-yloxy)methyl]-3-methylbenzene (CID 23199715) is 1-[di(butan-2-yloxy)methyl]-3-methylbenzene.
What is the SMILES notation for 1-[di(butan-2-yloxy)methyl]-3-methylbenzene?
The canonical SMILES for 1-[di(butan-2-yloxy)methyl]-3-methylbenzene is CCC(C)OC(OC(C)CC)c1cccc(C)c1.
What is the InChIKey of 1-[di(butan-2-yloxy)methyl]-3-methylbenzene?
The InChIKey is QHNRCWIFVUJVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-6-13(4)17-16(18-14(5)7-2)15-10-8-9-12(3)11-15/h8-11,13-14,16H,6-7H2,1-5H3.
What are the key properties of 1-[di(butan-2-yloxy)methyl]-3-methylbenzene?
1-[di(butan-2-yloxy)methyl]-3-methylbenzene has a molecular weight of 250.38 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[di(butan-2-yloxy)methyl]-3-methylbenzene is sourced from PubChem (CID 23199715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).