6-methyl-4,6-bis[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclohexa-1,3-diene-1-carbaldehyde

C40H54O — CID 11049924

IUPAC6-methyl-4,6-bis[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1=C(/C=C/C(C)=C/C=C/C2=CC=C(C=O)C(C)(/C=C/C=C(C)/C=C/C3=C(C)CCCC3(C)C)C2)C(C)(C)CCC1
InChIInChI=1S/C40H54O/c1-30(19-23-36-32(3)16-12-25-38(36,5)6)14-10-18-34-21-22-35(29-41)40(9,28-34)27-11-15-31(2)20-24-37-33(4)17-13-26-39(37,7)8/h10-11,14-15,18-24,27,29H,12-13,16-17,25-26,28H2,1-9H3/b18-10+,23-19+,24-20+,27-11+,30-14+,31-15+
InChIKeyJHCJKXALYCOPEL-OELGEJODSA-N
MW550.87 g/mol
LogP11.62
Rot. Bonds9

About 6-methyl-4,6-bis[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclohexa-1,3-diene-1-carbaldehyde

6-methyl-4,6-bis[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 11049924) has the molecular formula C40H54O and a molecular weight of 550.87 g/mol. Its IUPAC name is 6-methyl-4,6-bis[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-methyl-4,6-bis[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID11049924
Molecular FormulaC40H54O
Molecular Weight550.87 g/mol
Exact Mass550.42
IUPAC Name6-methyl-4,6-bis[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1=C(/C=C/C(C)=C/C=C/C2=CC=C(C=O)C(C)(/C=C/C=C(C)/C=C/C3=C(C)CCCC3(C)C)C2)C(C)(C)CCC1
InChIInChI=1S/C40H54O/c1-30(19-23-36-32(3)16-12-25-38(36,5)6)14-10-18-34-21-22-35(29-41)40(9,28-34)27-11-15-31(2)20-24-37-33(4)17-13-26-39(37,7)8/h10-11,14-15,18-24,27,29H,12-13,16-17,25-26,28H2,1-9H3/b18-10+,23-19+,24-20+,27-11+,30-14+,31-15+
InChIKeyJHCJKXALYCOPEL-OELGEJODSA-N
XLogP11.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.87
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4,6-bis[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 6-methyl-4,6-bis[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclohexa-1,3-diene-1-carbaldehyde (CID 11049924) is 6-methyl-4,6-bis[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 6-methyl-4,6-bis[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 6-methyl-4,6-bis[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclohexa-1,3-diene-1-carbaldehyde is CC1=C(/C=C/C(C)=C/C=C/C2=CC=C(C=O)C(C)(/C=C/C=C(C)/C=C/C3=C(C)CCCC3(C)C)C2)C(C)(C)CCC1.
What is the InChIKey of 6-methyl-4,6-bis[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is JHCJKXALYCOPEL-OELGEJODSA-N. The full InChI is InChI=1S/C40H54O/c1-30(19-23-36-32(3)16-12-25-38(36,5)6)14-10-18-34-21-22-35(29-41)40(9,28-34)27-11-15-31(2)20-24-37-33(4)17-13-26-39(37,7)8/h10-11,14-15,18-24,27,29H,12-13,16-17,25-26,28H2,1-9H3/b18-10+,23-19+,24-20+,27-11+,30-14+,31-15+.
What are the key properties of 6-methyl-4,6-bis[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclohexa-1,3-diene-1-carbaldehyde?
6-methyl-4,6-bis[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 550.87 g/mol, XLogP of 11.62, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4,6-bis[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 11049924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).