5-(1-adamantyl)-4-methoxy-2-methylbenzaldehyde

C19H24O2 — CID 88525555

IUPAC5-(1-adamantyl)-4-methoxy-2-methylbenzaldehyde
SMILESCOc1cc(C)c(C=O)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24O2/c1-12-3-18(21-2)17(7-16(12)11-20)19-8-13-4-14(9-19)6-15(5-13)10-19/h3,7,11,13-15H,4-6,8-10H2,1-2H3
InChIKeyWIAPALUDQJLXKW-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.28
Rot. Bonds3

About 5-(1-adamantyl)-4-methoxy-2-methylbenzaldehyde

5-(1-adamantyl)-4-methoxy-2-methylbenzaldehyde (PubChem CID 88525555) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 5-(1-adamantyl)-4-methoxy-2-methylbenzaldehyde.

Molecular Properties

Compound Name5-(1-adamantyl)-4-methoxy-2-methylbenzaldehyde
PubChem CID88525555
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name5-(1-adamantyl)-4-methoxy-2-methylbenzaldehyde
SMILESCOc1cc(C)c(C=O)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24O2/c1-12-3-18(21-2)17(7-16(12)11-20)19-8-13-4-14(9-19)6-15(5-13)10-19/h3,7,11,13-15H,4-6,8-10H2,1-2H3
InChIKeyWIAPALUDQJLXKW-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.28
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 5-(1-adamantyl)-4-methoxy-2-methylbenzaldehyde?
The IUPAC name of 5-(1-adamantyl)-4-methoxy-2-methylbenzaldehyde (CID 88525555) is 5-(1-adamantyl)-4-methoxy-2-methylbenzaldehyde.
What is the SMILES notation for 5-(1-adamantyl)-4-methoxy-2-methylbenzaldehyde?
The canonical SMILES for 5-(1-adamantyl)-4-methoxy-2-methylbenzaldehyde is COc1cc(C)c(C=O)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-(1-adamantyl)-4-methoxy-2-methylbenzaldehyde?
The InChIKey is WIAPALUDQJLXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2/c1-12-3-18(21-2)17(7-16(12)11-20)19-8-13-4-14(9-19)6-15(5-13)10-19/h3,7,11,13-15H,4-6,8-10H2,1-2H3.
What are the key properties of 5-(1-adamantyl)-4-methoxy-2-methylbenzaldehyde?
5-(1-adamantyl)-4-methoxy-2-methylbenzaldehyde has a molecular weight of 284.40 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-4-methoxy-2-methylbenzaldehyde is sourced from PubChem (CID 88525555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).