1,3,3-trimethyl-2-[3-methyl-5-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonylpenta-1,3-dienyl]cyclohexene

C30H46O2S — CID 56620362

IUPAC1,3,3-trimethyl-2-[3-methyl-5-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonylpenta-1,3-dienyl]cyclohexene
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CCS(=O)(=O)CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C30H46O2S/c1-23(13-15-27-25(3)11-9-19-29(27,5)6)17-21-33(31,32)22-18-24(2)14-16-28-26(4)12-10-20-30(28,7)8/h13-18H,9-12,19-22H2,1-8H3
InChIKeyZKCPHPORMXKVGG-UHFFFAOYSA-N
MW470.76 g/mol
LogP8.46
Rot. Bonds8

About 1,3,3-trimethyl-2-[3-methyl-5-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonylpenta-1,3-dienyl]cyclohexene

1,3,3-trimethyl-2-[3-methyl-5-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonylpenta-1,3-dienyl]cyclohexene (PubChem CID 56620362) has the molecular formula C30H46O2S and a molecular weight of 470.76 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[3-methyl-5-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonylpenta-1,3-dienyl]cyclohexene.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[3-methyl-5-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonylpenta-1,3-dienyl]cyclohexene
PubChem CID56620362
Molecular FormulaC30H46O2S
Molecular Weight470.76 g/mol
Exact Mass470.32
IUPAC Name1,3,3-trimethyl-2-[3-methyl-5-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonylpenta-1,3-dienyl]cyclohexene
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CCS(=O)(=O)CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C30H46O2S/c1-23(13-15-27-25(3)11-9-19-29(27,5)6)17-21-33(31,32)22-18-24(2)14-16-28-26(4)12-10-20-30(28,7)8/h13-18H,9-12,19-22H2,1-8H3
InChIKeyZKCPHPORMXKVGG-UHFFFAOYSA-N
XLogP8.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.76
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[3-methyl-5-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonylpenta-1,3-dienyl]cyclohexene?
The IUPAC name of 1,3,3-trimethyl-2-[3-methyl-5-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonylpenta-1,3-dienyl]cyclohexene (CID 56620362) is 1,3,3-trimethyl-2-[3-methyl-5-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonylpenta-1,3-dienyl]cyclohexene.
What is the SMILES notation for 1,3,3-trimethyl-2-[3-methyl-5-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonylpenta-1,3-dienyl]cyclohexene?
The canonical SMILES for 1,3,3-trimethyl-2-[3-methyl-5-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonylpenta-1,3-dienyl]cyclohexene is CC(C=CC1=C(C)CCCC1(C)C)=CCS(=O)(=O)CC=C(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of 1,3,3-trimethyl-2-[3-methyl-5-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonylpenta-1,3-dienyl]cyclohexene?
The InChIKey is ZKCPHPORMXKVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O2S/c1-23(13-15-27-25(3)11-9-19-29(27,5)6)17-21-33(31,32)22-18-24(2)14-16-28-26(4)12-10-20-30(28,7)8/h13-18H,9-12,19-22H2,1-8H3.
What are the key properties of 1,3,3-trimethyl-2-[3-methyl-5-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonylpenta-1,3-dienyl]cyclohexene?
1,3,3-trimethyl-2-[3-methyl-5-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonylpenta-1,3-dienyl]cyclohexene has a molecular weight of 470.76 g/mol, XLogP of 8.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[3-methyl-5-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonylpenta-1,3-dienyl]cyclohexene is sourced from PubChem (CID 56620362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).