3-(5-isocyanato-1,3,3-trimethylcyclohexyl)propanal

C13H21NO2 — CID 89264608

IUPAC3-(5-isocyanato-1,3,3-trimethylcyclohexyl)propanal
SMILESCC1(C)CC(N=C=O)CC(C)(CCC=O)C1
InChIInChI=1S/C13H21NO2/c1-12(2)7-11(14-10-16)8-13(3,9-12)5-4-6-15/h6,11H,4-5,7-9H2,1-3H3
InChIKeyJIVLJKABSWOBHZ-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.89
Rot. Bonds4

About 3-(5-isocyanato-1,3,3-trimethylcyclohexyl)propanal

3-(5-isocyanato-1,3,3-trimethylcyclohexyl)propanal (PubChem CID 89264608) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(5-isocyanato-1,3,3-trimethylcyclohexyl)propanal.

Molecular Properties

Compound Name3-(5-isocyanato-1,3,3-trimethylcyclohexyl)propanal
PubChem CID89264608
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-(5-isocyanato-1,3,3-trimethylcyclohexyl)propanal
SMILESCC1(C)CC(N=C=O)CC(C)(CCC=O)C1
InChIInChI=1S/C13H21NO2/c1-12(2)7-11(14-10-16)8-13(3,9-12)5-4-6-15/h6,11H,4-5,7-9H2,1-3H3
InChIKeyJIVLJKABSWOBHZ-UHFFFAOYSA-N
XLogP2.89
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-isocyanato-1,3,3-trimethylcyclohexyl)propanal?
The IUPAC name of 3-(5-isocyanato-1,3,3-trimethylcyclohexyl)propanal (CID 89264608) is 3-(5-isocyanato-1,3,3-trimethylcyclohexyl)propanal.
What is the SMILES notation for 3-(5-isocyanato-1,3,3-trimethylcyclohexyl)propanal?
The canonical SMILES for 3-(5-isocyanato-1,3,3-trimethylcyclohexyl)propanal is CC1(C)CC(N=C=O)CC(C)(CCC=O)C1.
What is the InChIKey of 3-(5-isocyanato-1,3,3-trimethylcyclohexyl)propanal?
The InChIKey is JIVLJKABSWOBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-12(2)7-11(14-10-16)8-13(3,9-12)5-4-6-15/h6,11H,4-5,7-9H2,1-3H3.
What are the key properties of 3-(5-isocyanato-1,3,3-trimethylcyclohexyl)propanal?
3-(5-isocyanato-1,3,3-trimethylcyclohexyl)propanal has a molecular weight of 223.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-isocyanato-1,3,3-trimethylcyclohexyl)propanal is sourced from PubChem (CID 89264608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).