3-(1-methyl-4-propan-2-ylcyclohexyl)propanal

C13H24O — CID 87383202

IUPAC3-(1-methyl-4-propan-2-ylcyclohexyl)propanal
SMILESCC(C)C1CCC(C)(CCC=O)CC1
InChIInChI=1S/C13H24O/c1-11(2)12-5-8-13(3,9-6-12)7-4-10-14/h10-12H,4-9H2,1-3H3
InChIKeyATOGJBXMBBNVBN-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.82
Rot. Bonds4

About 3-(1-methyl-4-propan-2-ylcyclohexyl)propanal

3-(1-methyl-4-propan-2-ylcyclohexyl)propanal (PubChem CID 87383202) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 3-(1-methyl-4-propan-2-ylcyclohexyl)propanal.

Molecular Properties

Compound Name3-(1-methyl-4-propan-2-ylcyclohexyl)propanal
PubChem CID87383202
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name3-(1-methyl-4-propan-2-ylcyclohexyl)propanal
SMILESCC(C)C1CCC(C)(CCC=O)CC1
InChIInChI=1S/C13H24O/c1-11(2)12-5-8-13(3,9-6-12)7-4-10-14/h10-12H,4-9H2,1-3H3
InChIKeyATOGJBXMBBNVBN-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.82
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 3-(1-methyl-4-propan-2-ylcyclohexyl)propanal?
The IUPAC name of 3-(1-methyl-4-propan-2-ylcyclohexyl)propanal (CID 87383202) is 3-(1-methyl-4-propan-2-ylcyclohexyl)propanal.
What is the SMILES notation for 3-(1-methyl-4-propan-2-ylcyclohexyl)propanal?
The canonical SMILES for 3-(1-methyl-4-propan-2-ylcyclohexyl)propanal is CC(C)C1CCC(C)(CCC=O)CC1.
What is the InChIKey of 3-(1-methyl-4-propan-2-ylcyclohexyl)propanal?
The InChIKey is ATOGJBXMBBNVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-11(2)12-5-8-13(3,9-6-12)7-4-10-14/h10-12H,4-9H2,1-3H3.
What are the key properties of 3-(1-methyl-4-propan-2-ylcyclohexyl)propanal?
3-(1-methyl-4-propan-2-ylcyclohexyl)propanal has a molecular weight of 196.33 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-4-propan-2-ylcyclohexyl)propanal is sourced from PubChem (CID 87383202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).