1-methyl-2-(2-methylphenoxy)benzene;oxirane-2-carbaldehyde

C17H18O3 — CID 87093711

IUPAC1-methyl-2-(2-methylphenoxy)benzene;oxirane-2-carbaldehyde
SMILESCc1ccccc1Oc1ccccc1C.O=CC1CO1
InChIInChI=1S/C14H14O.C3H4O2/c1-11-7-3-5-9-13(11)15-14-10-6-4-8-12(14)2;4-1-3-2-5-3/h3-10H,1-2H3;1,3H,2H2
InChIKeyAMGKMVKTXBODEM-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.68
Rot. Bonds3

About 1-methyl-2-(2-methylphenoxy)benzene;oxirane-2-carbaldehyde

1-methyl-2-(2-methylphenoxy)benzene;oxirane-2-carbaldehyde (PubChem CID 87093711) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-methyl-2-(2-methylphenoxy)benzene;oxirane-2-carbaldehyde.

Molecular Properties

Compound Name1-methyl-2-(2-methylphenoxy)benzene;oxirane-2-carbaldehyde
PubChem CID87093711
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name1-methyl-2-(2-methylphenoxy)benzene;oxirane-2-carbaldehyde
SMILESCc1ccccc1Oc1ccccc1C.O=CC1CO1
InChIInChI=1S/C14H14O.C3H4O2/c1-11-7-3-5-9-13(11)15-14-10-6-4-8-12(14)2;4-1-3-2-5-3/h3-10H,1-2H3;1,3H,2H2
InChIKeyAMGKMVKTXBODEM-UHFFFAOYSA-N
XLogP3.68
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylphenoxy)benzene;oxirane-2-carbaldehyde?
The IUPAC name of 1-methyl-2-(2-methylphenoxy)benzene;oxirane-2-carbaldehyde (CID 87093711) is 1-methyl-2-(2-methylphenoxy)benzene;oxirane-2-carbaldehyde.
What is the SMILES notation for 1-methyl-2-(2-methylphenoxy)benzene;oxirane-2-carbaldehyde?
The canonical SMILES for 1-methyl-2-(2-methylphenoxy)benzene;oxirane-2-carbaldehyde is Cc1ccccc1Oc1ccccc1C.O=CC1CO1.
What is the InChIKey of 1-methyl-2-(2-methylphenoxy)benzene;oxirane-2-carbaldehyde?
The InChIKey is AMGKMVKTXBODEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O.C3H4O2/c1-11-7-3-5-9-13(11)15-14-10-6-4-8-12(14)2;4-1-3-2-5-3/h3-10H,1-2H3;1,3H,2H2.
What are the key properties of 1-methyl-2-(2-methylphenoxy)benzene;oxirane-2-carbaldehyde?
1-methyl-2-(2-methylphenoxy)benzene;oxirane-2-carbaldehyde has a molecular weight of 270.33 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylphenoxy)benzene;oxirane-2-carbaldehyde is sourced from PubChem (CID 87093711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).