2-(3,4-dimethylcyclohex-3-en-1-yl)acetaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene

C21H34O2 — CID 159676643

IUPAC2-(3,4-dimethylcyclohex-3-en-1-yl)acetaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene
SMILESCC1=C(C)CC(CC=O)CC1.CO/C=C/C1CCC(C)=C(C)C1
InChIInChI=1S/C11H18O.C10H16O/c1-9-4-5-11(6-7-12-3)8-10(9)2;1-8-3-4-10(5-6-11)7-9(8)2/h6-7,11H,4-5,8H2,1-3H3;6,10H,3-5,7H2,1-2H3/b7-6+;
InChIKeyMURIIAPUKVEPKU-UHDJGPCESA-N
MW318.50 g/mol
LogP5.99
Rot. Bonds4

About 2-(3,4-dimethylcyclohex-3-en-1-yl)acetaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene

2-(3,4-dimethylcyclohex-3-en-1-yl)acetaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene (PubChem CID 159676643) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 2-(3,4-dimethylcyclohex-3-en-1-yl)acetaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene.

Molecular Properties

Compound Name2-(3,4-dimethylcyclohex-3-en-1-yl)acetaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene
PubChem CID159676643
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name2-(3,4-dimethylcyclohex-3-en-1-yl)acetaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene
SMILESCC1=C(C)CC(CC=O)CC1.CO/C=C/C1CCC(C)=C(C)C1
InChIInChI=1S/C11H18O.C10H16O/c1-9-4-5-11(6-7-12-3)8-10(9)2;1-8-3-4-10(5-6-11)7-9(8)2/h6-7,11H,4-5,8H2,1-3H3;6,10H,3-5,7H2,1-2H3/b7-6+;
InChIKeyMURIIAPUKVEPKU-UHDJGPCESA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-(3,4-dimethylcyclohex-3-en-1-yl)acetaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene?
The IUPAC name of 2-(3,4-dimethylcyclohex-3-en-1-yl)acetaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene (CID 159676643) is 2-(3,4-dimethylcyclohex-3-en-1-yl)acetaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene.
What is the SMILES notation for 2-(3,4-dimethylcyclohex-3-en-1-yl)acetaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene?
The canonical SMILES for 2-(3,4-dimethylcyclohex-3-en-1-yl)acetaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene is CC1=C(C)CC(CC=O)CC1.CO/C=C/C1CCC(C)=C(C)C1.
What is the InChIKey of 2-(3,4-dimethylcyclohex-3-en-1-yl)acetaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene?
The InChIKey is MURIIAPUKVEPKU-UHDJGPCESA-N. The full InChI is InChI=1S/C11H18O.C10H16O/c1-9-4-5-11(6-7-12-3)8-10(9)2;1-8-3-4-10(5-6-11)7-9(8)2/h6-7,11H,4-5,8H2,1-3H3;6,10H,3-5,7H2,1-2H3/b7-6+;.
What are the key properties of 2-(3,4-dimethylcyclohex-3-en-1-yl)acetaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene?
2-(3,4-dimethylcyclohex-3-en-1-yl)acetaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene has a molecular weight of 318.50 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylcyclohex-3-en-1-yl)acetaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene is sourced from PubChem (CID 159676643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).