2,5-bis(2-methylbutan-2-yl)benzaldehyde

C17H26O — CID 19739505

IUPAC2,5-bis(2-methylbutan-2-yl)benzaldehyde
SMILESCCC(C)(C)c1ccc(C(C)(C)CC)c(C=O)c1
InChIInChI=1S/C17H26O/c1-7-16(3,4)14-9-10-15(13(11-14)12-18)17(5,6)8-2/h9-12H,7-8H2,1-6H3
InChIKeyYQVFOWYUKXQBHL-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.87
Rot. Bonds5

About 2,5-bis(2-methylbutan-2-yl)benzaldehyde

2,5-bis(2-methylbutan-2-yl)benzaldehyde (PubChem CID 19739505) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 2,5-bis(2-methylbutan-2-yl)benzaldehyde.

Molecular Properties

Compound Name2,5-bis(2-methylbutan-2-yl)benzaldehyde
PubChem CID19739505
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name2,5-bis(2-methylbutan-2-yl)benzaldehyde
SMILESCCC(C)(C)c1ccc(C(C)(C)CC)c(C=O)c1
InChIInChI=1S/C17H26O/c1-7-16(3,4)14-9-10-15(13(11-14)12-18)17(5,6)8-2/h9-12H,7-8H2,1-6H3
InChIKeyYQVFOWYUKXQBHL-UHFFFAOYSA-N
XLogP4.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-methylbutan-2-yl)benzaldehyde?
The IUPAC name of 2,5-bis(2-methylbutan-2-yl)benzaldehyde (CID 19739505) is 2,5-bis(2-methylbutan-2-yl)benzaldehyde.
What is the SMILES notation for 2,5-bis(2-methylbutan-2-yl)benzaldehyde?
The canonical SMILES for 2,5-bis(2-methylbutan-2-yl)benzaldehyde is CCC(C)(C)c1ccc(C(C)(C)CC)c(C=O)c1.
What is the InChIKey of 2,5-bis(2-methylbutan-2-yl)benzaldehyde?
The InChIKey is YQVFOWYUKXQBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-7-16(3,4)14-9-10-15(13(11-14)12-18)17(5,6)8-2/h9-12H,7-8H2,1-6H3.
What are the key properties of 2,5-bis(2-methylbutan-2-yl)benzaldehyde?
2,5-bis(2-methylbutan-2-yl)benzaldehyde has a molecular weight of 246.39 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-methylbutan-2-yl)benzaldehyde is sourced from PubChem (CID 19739505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).