2-(1,1,3,3,4-pentamethyl-4H-isochromen-6-yl)benzaldehyde

C21H24O2 — CID 87929276

IUPAC2-(1,1,3,3,4-pentamethyl-4H-isochromen-6-yl)benzaldehyde
SMILESCC1c2cc(-c3ccccc3C=O)ccc2C(C)(C)OC1(C)C
InChIInChI=1S/C21H24O2/c1-14-18-12-15(17-9-7-6-8-16(17)13-22)10-11-19(18)21(4,5)23-20(14,2)3/h6-14H,1-5H3
InChIKeyJQNAZNJIUZRJMG-UHFFFAOYSA-N
MW308.42 g/mol
LogP5.31
Rot. Bonds2

About 2-(1,1,3,3,4-pentamethyl-4H-isochromen-6-yl)benzaldehyde

2-(1,1,3,3,4-pentamethyl-4H-isochromen-6-yl)benzaldehyde (PubChem CID 87929276) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-(1,1,3,3,4-pentamethyl-4H-isochromen-6-yl)benzaldehyde.

Molecular Properties

Compound Name2-(1,1,3,3,4-pentamethyl-4H-isochromen-6-yl)benzaldehyde
PubChem CID87929276
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name2-(1,1,3,3,4-pentamethyl-4H-isochromen-6-yl)benzaldehyde
SMILESCC1c2cc(-c3ccccc3C=O)ccc2C(C)(C)OC1(C)C
InChIInChI=1S/C21H24O2/c1-14-18-12-15(17-9-7-6-8-16(17)13-22)10-11-19(18)21(4,5)23-20(14,2)3/h6-14H,1-5H3
InChIKeyJQNAZNJIUZRJMG-UHFFFAOYSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.31
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 2-(1,1,3,3,4-pentamethyl-4H-isochromen-6-yl)benzaldehyde?
The IUPAC name of 2-(1,1,3,3,4-pentamethyl-4H-isochromen-6-yl)benzaldehyde (CID 87929276) is 2-(1,1,3,3,4-pentamethyl-4H-isochromen-6-yl)benzaldehyde.
What is the SMILES notation for 2-(1,1,3,3,4-pentamethyl-4H-isochromen-6-yl)benzaldehyde?
The canonical SMILES for 2-(1,1,3,3,4-pentamethyl-4H-isochromen-6-yl)benzaldehyde is CC1c2cc(-c3ccccc3C=O)ccc2C(C)(C)OC1(C)C.
What is the InChIKey of 2-(1,1,3,3,4-pentamethyl-4H-isochromen-6-yl)benzaldehyde?
The InChIKey is JQNAZNJIUZRJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c1-14-18-12-15(17-9-7-6-8-16(17)13-22)10-11-19(18)21(4,5)23-20(14,2)3/h6-14H,1-5H3.
What are the key properties of 2-(1,1,3,3,4-pentamethyl-4H-isochromen-6-yl)benzaldehyde?
2-(1,1,3,3,4-pentamethyl-4H-isochromen-6-yl)benzaldehyde has a molecular weight of 308.42 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3,3,4-pentamethyl-4H-isochromen-6-yl)benzaldehyde is sourced from PubChem (CID 87929276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).