2-(4-prop-1-en-2-ylcyclohexen-1-yl)propanal

C12H18O — CID 141352216

IUPAC2-(4-prop-1-en-2-ylcyclohexen-1-yl)propanal
SMILESC=C(C)C1CC=C(C(C)C=O)CC1
InChIInChI=1S/C12H18O/c1-9(2)11-4-6-12(7-5-11)10(3)8-13/h6,8,10-11H,1,4-5,7H2,2-3H3
InChIKeyGKPDCZNJKIMOHS-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.12
Rot. Bonds3

About 2-(4-prop-1-en-2-ylcyclohexen-1-yl)propanal

2-(4-prop-1-en-2-ylcyclohexen-1-yl)propanal (PubChem CID 141352216) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 2-(4-prop-1-en-2-ylcyclohexen-1-yl)propanal.

Molecular Properties

Compound Name2-(4-prop-1-en-2-ylcyclohexen-1-yl)propanal
PubChem CID141352216
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name2-(4-prop-1-en-2-ylcyclohexen-1-yl)propanal
SMILESC=C(C)C1CC=C(C(C)C=O)CC1
InChIInChI=1S/C12H18O/c1-9(2)11-4-6-12(7-5-11)10(3)8-13/h6,8,10-11H,1,4-5,7H2,2-3H3
InChIKeyGKPDCZNJKIMOHS-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-prop-1-en-2-ylcyclohexen-1-yl)propanal?
The IUPAC name of 2-(4-prop-1-en-2-ylcyclohexen-1-yl)propanal (CID 141352216) is 2-(4-prop-1-en-2-ylcyclohexen-1-yl)propanal.
What is the SMILES notation for 2-(4-prop-1-en-2-ylcyclohexen-1-yl)propanal?
The canonical SMILES for 2-(4-prop-1-en-2-ylcyclohexen-1-yl)propanal is C=C(C)C1CC=C(C(C)C=O)CC1.
What is the InChIKey of 2-(4-prop-1-en-2-ylcyclohexen-1-yl)propanal?
The InChIKey is GKPDCZNJKIMOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-9(2)11-4-6-12(7-5-11)10(3)8-13/h6,8,10-11H,1,4-5,7H2,2-3H3.
What are the key properties of 2-(4-prop-1-en-2-ylcyclohexen-1-yl)propanal?
2-(4-prop-1-en-2-ylcyclohexen-1-yl)propanal has a molecular weight of 178.27 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-prop-1-en-2-ylcyclohexen-1-yl)propanal is sourced from PubChem (CID 141352216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).