ethane;4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]benzaldehyde

C22H32O — CID 142889389

IUPACethane;4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]benzaldehyde
SMILESCC.CC1=C(/C=C/C(C)c2ccc(C=O)cc2)C(C)(C)CCC1
InChIInChI=1S/C20H26O.C2H6/c1-15(18-10-8-17(14-21)9-11-18)7-12-19-16(2)6-5-13-20(19,3)4;1-2/h7-12,14-15H,5-6,13H2,1-4H3;1-2H3/b12-7+;
InChIKeyHWJXWIKYQKLSME-RRAJOLSVSA-N
MW312.50 g/mol
LogP6.71
Rot. Bonds4

About ethane;4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]benzaldehyde

ethane;4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]benzaldehyde (PubChem CID 142889389) has the molecular formula C22H32O and a molecular weight of 312.50 g/mol. Its IUPAC name is ethane;4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]benzaldehyde.

Molecular Properties

Compound Nameethane;4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]benzaldehyde
PubChem CID142889389
Molecular FormulaC22H32O
Molecular Weight312.50 g/mol
Exact Mass312.25
IUPAC Nameethane;4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]benzaldehyde
SMILESCC.CC1=C(/C=C/C(C)c2ccc(C=O)cc2)C(C)(C)CCC1
InChIInChI=1S/C20H26O.C2H6/c1-15(18-10-8-17(14-21)9-11-18)7-12-19-16(2)6-5-13-20(19,3)4;1-2/h7-12,14-15H,5-6,13H2,1-4H3;1-2H3/b12-7+;
InChIKeyHWJXWIKYQKLSME-RRAJOLSVSA-N
XLogP6.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 56.71
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 ethane;4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]benzaldehyde?
The IUPAC name of ethane;4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]benzaldehyde (CID 142889389) is ethane;4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]benzaldehyde.
What is the SMILES notation for ethane;4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]benzaldehyde?
The canonical SMILES for ethane;4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]benzaldehyde is CC.CC1=C(/C=C/C(C)c2ccc(C=O)cc2)C(C)(C)CCC1.
What is the InChIKey of ethane;4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]benzaldehyde?
The InChIKey is HWJXWIKYQKLSME-RRAJOLSVSA-N. The full InChI is InChI=1S/C20H26O.C2H6/c1-15(18-10-8-17(14-21)9-11-18)7-12-19-16(2)6-5-13-20(19,3)4;1-2/h7-12,14-15H,5-6,13H2,1-4H3;1-2H3/b12-7+;.
What are the key properties of ethane;4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]benzaldehyde?
ethane;4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]benzaldehyde has a molecular weight of 312.50 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]benzaldehyde is sourced from PubChem (CID 142889389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).