3-(1-hydroxycyclohexyl)propanal

C9H16O2 — CID 45083153

IUPAC3-(1-hydroxycyclohexyl)propanal
SMILESO=CCCC1(O)CCCCC1
InChIInChI=1S/C9H16O2/c10-8-4-7-9(11)5-2-1-3-6-9/h8,11H,1-7H2
InChIKeyOMDNCETWKAMUPR-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.66
Rot. Bonds3

About 3-(1-hydroxycyclohexyl)propanal

3-(1-hydroxycyclohexyl)propanal (PubChem CID 45083153) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3-(1-hydroxycyclohexyl)propanal.

Molecular Properties

Compound Name3-(1-hydroxycyclohexyl)propanal
PubChem CID45083153
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3-(1-hydroxycyclohexyl)propanal
SMILESO=CCCC1(O)CCCCC1
InChIInChI=1S/C9H16O2/c10-8-4-7-9(11)5-2-1-3-6-9/h8,11H,1-7H2
InChIKeyOMDNCETWKAMUPR-UHFFFAOYSA-N
XLogP1.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.66
H-Bond Donors ≤ 51
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 3-(1-hydroxycyclohexyl)propanal?
The IUPAC name of 3-(1-hydroxycyclohexyl)propanal (CID 45083153) is 3-(1-hydroxycyclohexyl)propanal.
What is the SMILES notation for 3-(1-hydroxycyclohexyl)propanal?
The canonical SMILES for 3-(1-hydroxycyclohexyl)propanal is O=CCCC1(O)CCCCC1.
What is the InChIKey of 3-(1-hydroxycyclohexyl)propanal?
The InChIKey is OMDNCETWKAMUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c10-8-4-7-9(11)5-2-1-3-6-9/h8,11H,1-7H2.
What are the key properties of 3-(1-hydroxycyclohexyl)propanal?
3-(1-hydroxycyclohexyl)propanal has a molecular weight of 156.22 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxycyclohexyl)propanal is sourced from PubChem (CID 45083153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).