1-(2,2-dimethoxyethyl)-3-methylbenzene

C11H16O2 — CID 14817332

IUPAC1-(2,2-dimethoxyethyl)-3-methylbenzene
SMILESCOC(Cc1cccc(C)c1)OC
InChIInChI=1S/C11H16O2/c1-9-5-4-6-10(7-9)8-11(12-2)13-3/h4-7,11H,8H2,1-3H3
InChIKeyYUQCSJRITDBZLT-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.16
Rot. Bonds4

About 1-(2,2-dimethoxyethyl)-3-methylbenzene

1-(2,2-dimethoxyethyl)-3-methylbenzene (PubChem CID 14817332) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-3-methylbenzene
PubChem CID14817332
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-(2,2-dimethoxyethyl)-3-methylbenzene
SMILESCOC(Cc1cccc(C)c1)OC
InChIInChI=1S/C11H16O2/c1-9-5-4-6-10(7-9)8-11(12-2)13-3/h4-7,11H,8H2,1-3H3
InChIKeyYUQCSJRITDBZLT-UHFFFAOYSA-N
XLogP2.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.16
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 1-(2,2-dimethoxyethyl)-3-methylbenzene?
The IUPAC name of 1-(2,2-dimethoxyethyl)-3-methylbenzene (CID 14817332) is 1-(2,2-dimethoxyethyl)-3-methylbenzene.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-3-methylbenzene?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-3-methylbenzene is COC(Cc1cccc(C)c1)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-3-methylbenzene?
The InChIKey is YUQCSJRITDBZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-9-5-4-6-10(7-9)8-11(12-2)13-3/h4-7,11H,8H2,1-3H3.
What are the key properties of 1-(2,2-dimethoxyethyl)-3-methylbenzene?
1-(2,2-dimethoxyethyl)-3-methylbenzene has a molecular weight of 180.25 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-3-methylbenzene is sourced from PubChem (CID 14817332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).