2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde

C18H22O — CID 59086530

IUPAC2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde
SMILESCC1=C(/C=C/c2ccccc2C=O)C(C)(C)CCC1
InChIInChI=1S/C18H22O/c1-14-7-6-12-18(2,3)17(14)11-10-15-8-4-5-9-16(15)13-19/h4-5,8-11,13H,6-7,12H2,1-3H3/b11-10+
InChIKeyOSYIGSMOXDUPTP-ZHACJKMWSA-N
MW254.37 g/mol
LogP5.04
Rot. Bonds3

About 2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde

2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde (PubChem CID 59086530) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde.

Molecular Properties

Compound Name2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde
PubChem CID59086530
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde
SMILESCC1=C(/C=C/c2ccccc2C=O)C(C)(C)CCC1
InChIInChI=1S/C18H22O/c1-14-7-6-12-18(2,3)17(14)11-10-15-8-4-5-9-16(15)13-19/h4-5,8-11,13H,6-7,12H2,1-3H3/b11-10+
InChIKeyOSYIGSMOXDUPTP-ZHACJKMWSA-N
XLogP5.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.37
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde?
The IUPAC name of 2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde (CID 59086530) is 2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde.
What is the SMILES notation for 2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde?
The canonical SMILES for 2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde is CC1=C(/C=C/c2ccccc2C=O)C(C)(C)CCC1.
What is the InChIKey of 2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde?
The InChIKey is OSYIGSMOXDUPTP-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H22O/c1-14-7-6-12-18(2,3)17(14)11-10-15-8-4-5-9-16(15)13-19/h4-5,8-11,13H,6-7,12H2,1-3H3/b11-10+.
What are the key properties of 2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde?
2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde has a molecular weight of 254.37 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde is sourced from PubChem (CID 59086530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).