2-(4-methyl-3-oxocyclohexyl)propanal

C10H16O2 — CID 10964913

IUPAC2-(4-methyl-3-oxocyclohexyl)propanal
SMILESCC1CCC(C(C)C=O)CC1=O
InChIInChI=1S/C10H16O2/c1-7-3-4-9(5-10(7)12)8(2)6-11/h6-9H,3-5H2,1-2H3
InChIKeyZWLQMNLQPNOHAP-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.83
Rot. Bonds2

About 2-(4-methyl-3-oxocyclohexyl)propanal

2-(4-methyl-3-oxocyclohexyl)propanal (PubChem CID 10964913) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-(4-methyl-3-oxocyclohexyl)propanal.

Molecular Properties

Compound Name2-(4-methyl-3-oxocyclohexyl)propanal
PubChem CID10964913
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-(4-methyl-3-oxocyclohexyl)propanal
SMILESCC1CCC(C(C)C=O)CC1=O
InChIInChI=1S/C10H16O2/c1-7-3-4-9(5-10(7)12)8(2)6-11/h6-9H,3-5H2,1-2H3
InChIKeyZWLQMNLQPNOHAP-UHFFFAOYSA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.83
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-(4-methyl-3-oxocyclohexyl)propanal?
The IUPAC name of 2-(4-methyl-3-oxocyclohexyl)propanal (CID 10964913) is 2-(4-methyl-3-oxocyclohexyl)propanal.
What is the SMILES notation for 2-(4-methyl-3-oxocyclohexyl)propanal?
The canonical SMILES for 2-(4-methyl-3-oxocyclohexyl)propanal is CC1CCC(C(C)C=O)CC1=O.
What is the InChIKey of 2-(4-methyl-3-oxocyclohexyl)propanal?
The InChIKey is ZWLQMNLQPNOHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-3-4-9(5-10(7)12)8(2)6-11/h6-9H,3-5H2,1-2H3.
What are the key properties of 2-(4-methyl-3-oxocyclohexyl)propanal?
2-(4-methyl-3-oxocyclohexyl)propanal has a molecular weight of 168.24 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-oxocyclohexyl)propanal is sourced from PubChem (CID 10964913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).