(2E)-2-[(4E)-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde

C21H28O — CID 6438558

IUPAC(2E)-2-[(4E)-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde
SMILESCC1=C(/C=C/C(C)=C2/C=C/C(=C/C=O)CC2)C(C)(C)CCC1
InChIInChI=1S/C21H28O/c1-16(19-10-8-18(9-11-19)13-15-22)7-12-20-17(2)6-5-14-21(20,3)4/h7-8,10,12-13,15H,5-6,9,11,14H2,1-4H3/b12-7+,18-13-,19-16-
InChIKeyQLEXUFWJSPRFOP-LCYNHIKNSA-N
MW296.45 g/mol
LogP5.86
Rot. Bonds3

About (2E)-2-[(4E)-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde

(2E)-2-[(4E)-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde (PubChem CID 6438558) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is (2E)-2-[(4E)-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde.

Molecular Properties

Compound Name(2E)-2-[(4E)-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde
PubChem CID6438558
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name(2E)-2-[(4E)-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde
SMILESCC1=C(/C=C/C(C)=C2/C=C/C(=C/C=O)CC2)C(C)(C)CCC1
InChIInChI=1S/C21H28O/c1-16(19-10-8-18(9-11-19)13-15-22)7-12-20-17(2)6-5-14-21(20,3)4/h7-8,10,12-13,15H,5-6,9,11,14H2,1-4H3/b12-7+,18-13-,19-16-
InChIKeyQLEXUFWJSPRFOP-LCYNHIKNSA-N
XLogP5.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4E)-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde?
The IUPAC name of (2E)-2-[(4E)-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde (CID 6438558) is (2E)-2-[(4E)-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde.
What is the SMILES notation for (2E)-2-[(4E)-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde?
The canonical SMILES for (2E)-2-[(4E)-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde is CC1=C(/C=C/C(C)=C2/C=C/C(=C/C=O)CC2)C(C)(C)CCC1.
What is the InChIKey of (2E)-2-[(4E)-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde?
The InChIKey is QLEXUFWJSPRFOP-LCYNHIKNSA-N. The full InChI is InChI=1S/C21H28O/c1-16(19-10-8-18(9-11-19)13-15-22)7-12-20-17(2)6-5-14-21(20,3)4/h7-8,10,12-13,15H,5-6,9,11,14H2,1-4H3/b12-7+,18-13-,19-16-.
What are the key properties of (2E)-2-[(4E)-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde?
(2E)-2-[(4E)-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde has a molecular weight of 296.45 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4E)-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]acetaldehyde is sourced from PubChem (CID 6438558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).