4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde

C27H30O5 — CID 59544558

IUPAC4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
SMILESCc1cc(OCC(C)(O)CO)cc(C)c1-c1cccc(COc2ccc(C=O)cc2)c1C
InChIInChI=1S/C27H30O5/c1-18-12-24(32-17-27(4,30)16-29)13-19(2)26(18)25-7-5-6-22(20(25)3)15-31-23-10-8-21(14-28)9-11-23/h5-14,29-30H,15-17H2,1-4H3
InChIKeyCARCSEHJNTXZSX-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.79
Rot. Bonds9

About 4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde

4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde (PubChem CID 59544558) has the molecular formula C27H30O5 and a molecular weight of 434.53 g/mol. Its IUPAC name is 4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
PubChem CID59544558
Molecular FormulaC27H30O5
Molecular Weight434.53 g/mol
Exact Mass434.21
IUPAC Name4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
SMILESCc1cc(OCC(C)(O)CO)cc(C)c1-c1cccc(COc2ccc(C=O)cc2)c1C
InChIInChI=1S/C27H30O5/c1-18-12-24(32-17-27(4,30)16-29)13-19(2)26(18)25-7-5-6-22(20(25)3)15-31-23-10-8-21(14-28)9-11-23/h5-14,29-30H,15-17H2,1-4H3
InChIKeyCARCSEHJNTXZSX-UHFFFAOYSA-N
XLogP4.79
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
The IUPAC name of 4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde (CID 59544558) is 4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde.
What is the SMILES notation for 4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
The canonical SMILES for 4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde is Cc1cc(OCC(C)(O)CO)cc(C)c1-c1cccc(COc2ccc(C=O)cc2)c1C.
What is the InChIKey of 4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
The InChIKey is CARCSEHJNTXZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O5/c1-18-12-24(32-17-27(4,30)16-29)13-19(2)26(18)25-7-5-6-22(20(25)3)15-31-23-10-8-21(14-28)9-11-23/h5-14,29-30H,15-17H2,1-4H3.
What are the key properties of 4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde has a molecular weight of 434.53 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde is sourced from PubChem (CID 59544558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).