2-(4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl)-2-oxoacetaldehyde

C12H16O2 — CID 88813544

IUPAC2-(4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl)-2-oxoacetaldehyde
SMILESC=C(C)C1(C(=O)C=O)CC=C(C)CC1
InChIInChI=1S/C12H16O2/c1-9(2)12(11(14)8-13)6-4-10(3)5-7-12/h4,8H,1,5-7H2,2-3H3
InChIKeyGMSNNJSEKBEEPH-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.45
Rot. Bonds3

About 2-(4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl)-2-oxoacetaldehyde

2-(4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl)-2-oxoacetaldehyde (PubChem CID 88813544) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-(4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl)-2-oxoacetaldehyde
PubChem CID88813544
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2-(4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl)-2-oxoacetaldehyde
SMILESC=C(C)C1(C(=O)C=O)CC=C(C)CC1
InChIInChI=1S/C12H16O2/c1-9(2)12(11(14)8-13)6-4-10(3)5-7-12/h4,8H,1,5-7H2,2-3H3
InChIKeyGMSNNJSEKBEEPH-UHFFFAOYSA-N
XLogP2.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl)-2-oxoacetaldehyde (CID 88813544) is 2-(4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl)-2-oxoacetaldehyde is C=C(C)C1(C(=O)C=O)CC=C(C)CC1.
What is the InChIKey of 2-(4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl)-2-oxoacetaldehyde?
The InChIKey is GMSNNJSEKBEEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-9(2)12(11(14)8-13)6-4-10(3)5-7-12/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 2-(4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl)-2-oxoacetaldehyde?
2-(4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl)-2-oxoacetaldehyde has a molecular weight of 192.26 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 88813544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).