3,4-dimethylcyclohex-3-ene-1-carbaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene

C20H32O2 — CID 159373961

IUPAC3,4-dimethylcyclohex-3-ene-1-carbaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene
SMILESCC1=C(C)CC(C=O)CC1.CO/C=C/C1CCC(C)=C(C)C1
InChIInChI=1S/C11H18O.C9H14O/c1-9-4-5-11(6-7-12-3)8-10(9)2;1-7-3-4-9(6-10)5-8(7)2/h6-7,11H,4-5,8H2,1-3H3;6,9H,3-5H2,1-2H3/b7-6+;
InChIKeyLKBSCDPFYPSPAV-UHDJGPCESA-N
MW304.47 g/mol
LogP5.60
Rot. Bonds3

About 3,4-dimethylcyclohex-3-ene-1-carbaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene

3,4-dimethylcyclohex-3-ene-1-carbaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene (PubChem CID 159373961) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 3,4-dimethylcyclohex-3-ene-1-carbaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene.

Molecular Properties

Compound Name3,4-dimethylcyclohex-3-ene-1-carbaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene
PubChem CID159373961
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name3,4-dimethylcyclohex-3-ene-1-carbaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene
SMILESCC1=C(C)CC(C=O)CC1.CO/C=C/C1CCC(C)=C(C)C1
InChIInChI=1S/C11H18O.C9H14O/c1-9-4-5-11(6-7-12-3)8-10(9)2;1-7-3-4-9(6-10)5-8(7)2/h6-7,11H,4-5,8H2,1-3H3;6,9H,3-5H2,1-2H3/b7-6+;
InChIKeyLKBSCDPFYPSPAV-UHDJGPCESA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.60
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 3,4-dimethylcyclohex-3-ene-1-carbaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene?
The IUPAC name of 3,4-dimethylcyclohex-3-ene-1-carbaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene (CID 159373961) is 3,4-dimethylcyclohex-3-ene-1-carbaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene.
What is the SMILES notation for 3,4-dimethylcyclohex-3-ene-1-carbaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene?
The canonical SMILES for 3,4-dimethylcyclohex-3-ene-1-carbaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene is CC1=C(C)CC(C=O)CC1.CO/C=C/C1CCC(C)=C(C)C1.
What is the InChIKey of 3,4-dimethylcyclohex-3-ene-1-carbaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene?
The InChIKey is LKBSCDPFYPSPAV-UHDJGPCESA-N. The full InChI is InChI=1S/C11H18O.C9H14O/c1-9-4-5-11(6-7-12-3)8-10(9)2;1-7-3-4-9(6-10)5-8(7)2/h6-7,11H,4-5,8H2,1-3H3;6,9H,3-5H2,1-2H3/b7-6+;.
What are the key properties of 3,4-dimethylcyclohex-3-ene-1-carbaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene?
3,4-dimethylcyclohex-3-ene-1-carbaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene has a molecular weight of 304.47 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylcyclohex-3-ene-1-carbaldehyde;4-[(E)-2-methoxyethenyl]-1,2-dimethylcyclohexene is sourced from PubChem (CID 159373961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).