anisole;butane;2,2-dimethylpropanal

C16H28O2 — CID 142135610

IUPACanisole;butane;2,2-dimethylpropanal
SMILESCC(C)(C)C=O.CCCC.COc1ccccc1
InChIInChI=1S/C7H8O.C5H10O.C4H10/c1-8-7-5-3-2-4-6-7;1-5(2,3)4-6;1-3-4-2/h2-6H,1H3;4H,1-3H3;3-4H2,1-2H3
InChIKeyRSIISWAWYNCAJN-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.73
Rot. Bonds2

About anisole;butane;2,2-dimethylpropanal

anisole;butane;2,2-dimethylpropanal (PubChem CID 142135610) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is anisole;butane;2,2-dimethylpropanal.

Molecular Properties

Compound Nameanisole;butane;2,2-dimethylpropanal
PubChem CID142135610
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Nameanisole;butane;2,2-dimethylpropanal
SMILESCC(C)(C)C=O.CCCC.COc1ccccc1
InChIInChI=1S/C7H8O.C5H10O.C4H10/c1-8-7-5-3-2-4-6-7;1-5(2,3)4-6;1-3-4-2/h2-6H,1H3;4H,1-3H3;3-4H2,1-2H3
InChIKeyRSIISWAWYNCAJN-UHFFFAOYSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.73
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 anisole;butane;2,2-dimethylpropanal?
The IUPAC name of anisole;butane;2,2-dimethylpropanal (CID 142135610) is anisole;butane;2,2-dimethylpropanal.
What is the SMILES notation for anisole;butane;2,2-dimethylpropanal?
The canonical SMILES for anisole;butane;2,2-dimethylpropanal is CC(C)(C)C=O.CCCC.COc1ccccc1.
What is the InChIKey of anisole;butane;2,2-dimethylpropanal?
The InChIKey is RSIISWAWYNCAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C5H10O.C4H10/c1-8-7-5-3-2-4-6-7;1-5(2,3)4-6;1-3-4-2/h2-6H,1H3;4H,1-3H3;3-4H2,1-2H3.
What are the key properties of anisole;butane;2,2-dimethylpropanal?
anisole;butane;2,2-dimethylpropanal has a molecular weight of 252.40 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;butane;2,2-dimethylpropanal is sourced from PubChem (CID 142135610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).