3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzaldehyde

C17H18O2 — CID 83655086

IUPAC3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzaldehyde
SMILESCC(C)(C)Oc1ccc(-c2cccc(C=O)c2)cc1
InChIInChI=1S/C17H18O2/c1-17(2,3)19-16-9-7-14(8-10-16)15-6-4-5-13(11-15)12-18/h4-12H,1-3H3
InChIKeyZDVDBWQQZWYTPP-UHFFFAOYSA-N
MW254.33 g/mol
LogP4.34
Rot. Bonds3

About 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzaldehyde

3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzaldehyde (PubChem CID 83655086) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzaldehyde.

Molecular Properties

Compound Name3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzaldehyde
PubChem CID83655086
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzaldehyde
SMILESCC(C)(C)Oc1ccc(-c2cccc(C=O)c2)cc1
InChIInChI=1S/C17H18O2/c1-17(2,3)19-16-9-7-14(8-10-16)15-6-4-5-13(11-15)12-18/h4-12H,1-3H3
InChIKeyZDVDBWQQZWYTPP-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzaldehyde?
The IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzaldehyde (CID 83655086) is 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzaldehyde.
What is the SMILES notation for 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzaldehyde?
The canonical SMILES for 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzaldehyde is CC(C)(C)Oc1ccc(-c2cccc(C=O)c2)cc1.
What is the InChIKey of 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzaldehyde?
The InChIKey is ZDVDBWQQZWYTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-17(2,3)19-16-9-7-14(8-10-16)15-6-4-5-13(11-15)12-18/h4-12H,1-3H3.
What are the key properties of 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzaldehyde?
3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzaldehyde has a molecular weight of 254.33 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzaldehyde is sourced from PubChem (CID 83655086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).