cyclohexanone;2-methylpropanal

C10H18O2 — CID 87878971

IUPACcyclohexanone;2-methylpropanal
SMILESCC(C)C=O.O=C1CCCCC1
InChIInChI=1S/C6H10O.C4H8O/c7-6-4-2-1-3-5-6;1-4(2)3-5/h1-5H2;3-4H,1-2H3
InChIKeyATMHPHROHNBHAV-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.36
Rot. Bonds1

About cyclohexanone;2-methylpropanal

cyclohexanone;2-methylpropanal (PubChem CID 87878971) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is cyclohexanone;2-methylpropanal.

Molecular Properties

Compound Namecyclohexanone;2-methylpropanal
PubChem CID87878971
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namecyclohexanone;2-methylpropanal
SMILESCC(C)C=O.O=C1CCCCC1
InChIInChI=1S/C6H10O.C4H8O/c7-6-4-2-1-3-5-6;1-4(2)3-5/h1-5H2;3-4H,1-2H3
InChIKeyATMHPHROHNBHAV-UHFFFAOYSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.36
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 cyclohexanone;2-methylpropanal?
The IUPAC name of cyclohexanone;2-methylpropanal (CID 87878971) is cyclohexanone;2-methylpropanal.
What is the SMILES notation for cyclohexanone;2-methylpropanal?
The canonical SMILES for cyclohexanone;2-methylpropanal is CC(C)C=O.O=C1CCCCC1.
What is the InChIKey of cyclohexanone;2-methylpropanal?
The InChIKey is ATMHPHROHNBHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C4H8O/c7-6-4-2-1-3-5-6;1-4(2)3-5/h1-5H2;3-4H,1-2H3.
What are the key properties of cyclohexanone;2-methylpropanal?
cyclohexanone;2-methylpropanal has a molecular weight of 170.25 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanone;2-methylpropanal is sourced from PubChem (CID 87878971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).