3-cyclohexylprop-2-enal

C9H14O — CID 54063598

IUPAC3-cyclohexylprop-2-enal
SMILESO=CC=CC1CCCCC1
InChIInChI=1S/C9H14O/c10-8-4-7-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2
InChIKeyULHBPBSHMQBWSC-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.32
Rot. Bonds2

About 3-cyclohexylprop-2-enal

3-cyclohexylprop-2-enal (PubChem CID 54063598) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 3-cyclohexylprop-2-enal.

Molecular Properties

Compound Name3-cyclohexylprop-2-enal
PubChem CID54063598
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name3-cyclohexylprop-2-enal
SMILESO=CC=CC1CCCCC1
InChIInChI=1S/C9H14O/c10-8-4-7-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2
InChIKeyULHBPBSHMQBWSC-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylprop-2-enal?
The IUPAC name of 3-cyclohexylprop-2-enal (CID 54063598) is 3-cyclohexylprop-2-enal.
What is the SMILES notation for 3-cyclohexylprop-2-enal?
The canonical SMILES for 3-cyclohexylprop-2-enal is O=CC=CC1CCCCC1.
What is the InChIKey of 3-cyclohexylprop-2-enal?
The InChIKey is ULHBPBSHMQBWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c10-8-4-7-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2.
What are the key properties of 3-cyclohexylprop-2-enal?
3-cyclohexylprop-2-enal has a molecular weight of 138.21 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylprop-2-enal is sourced from PubChem (CID 54063598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).