5-but-1-enyl-1-(5-but-1-enyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)sulfonyl-5,6-dimethylcyclohexa-1,3-diene

C24H34O2S — CID 141014675

IUPAC5-but-1-enyl-1-(5-but-1-enyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)sulfonyl-5,6-dimethylcyclohexa-1,3-diene
SMILESCCC=CC1(C)C=CC=C(S(=O)(=O)C2=CC=CC(C)(C=CCC)C2C)C1C
InChIInChI=1S/C24H34O2S/c1-7-9-15-23(5)17-11-13-21(19(23)3)27(25,26)22-14-12-18-24(6,20(22)4)16-10-8-2/h9-20H,7-8H2,1-6H3
InChIKeyLZKCUPLOVZEWQB-UHFFFAOYSA-N
MW386.60 g/mol
LogP6.53
Rot. Bonds6

About 5-but-1-enyl-1-(5-but-1-enyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)sulfonyl-5,6-dimethylcyclohexa-1,3-diene

5-but-1-enyl-1-(5-but-1-enyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)sulfonyl-5,6-dimethylcyclohexa-1,3-diene (PubChem CID 141014675) has the molecular formula C24H34O2S and a molecular weight of 386.60 g/mol. Its IUPAC name is 5-but-1-enyl-1-(5-but-1-enyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)sulfonyl-5,6-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-but-1-enyl-1-(5-but-1-enyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)sulfonyl-5,6-dimethylcyclohexa-1,3-diene
PubChem CID141014675
Molecular FormulaC24H34O2S
Molecular Weight386.60 g/mol
Exact Mass386.23
IUPAC Name5-but-1-enyl-1-(5-but-1-enyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)sulfonyl-5,6-dimethylcyclohexa-1,3-diene
SMILESCCC=CC1(C)C=CC=C(S(=O)(=O)C2=CC=CC(C)(C=CCC)C2C)C1C
InChIInChI=1S/C24H34O2S/c1-7-9-15-23(5)17-11-13-21(19(23)3)27(25,26)22-14-12-18-24(6,20(22)4)16-10-8-2/h9-20H,7-8H2,1-6H3
InChIKeyLZKCUPLOVZEWQB-UHFFFAOYSA-N
XLogP6.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.60
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-but-1-enyl-1-(5-but-1-enyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)sulfonyl-5,6-dimethylcyclohexa-1,3-diene with MolForge

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Related Compounds

5-but-1-enyl-6-ethoxy-5-methylcyclohexa-1,3-diene
CID 66824992
(E)-3-(6-but-1-enyl-4-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid
CID 172686091
5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide
CID 151419917
5-iodo-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 150104265
1,6-dimethyl-5-tetradecylcyclohexa-2,4-diene-1-sulfonic acid
CID 175815721
5-[(E)-but-1-enyl]-1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-sulfonic acid
CID 87951931
5-(4,5-diamino-1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-5,6-dimethylcyclohexa-1,3-diene-1,2-diamine
CID 140980197
6-ethyl-2,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 175274217
sodium 5-amino-6-hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonate
CID 175360315
5-amino-5,6-dimethylcyclohexa-1,3-dien-1-ol
CID 67535998
5-ethyl-1,3,4,5-tetramethyl-4H-benzimidazol-2-one
CID 70310654
5-[(E)-but-1-enyl]-1,2-dimethyl-2H-pyridine
CID 70181027

Frequently Asked Questions

What is the IUPAC name of 5-but-1-enyl-1-(5-but-1-enyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)sulfonyl-5,6-dimethylcyclohexa-1,3-diene?
The IUPAC name of 5-but-1-enyl-1-(5-but-1-enyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)sulfonyl-5,6-dimethylcyclohexa-1,3-diene (CID 141014675) is 5-but-1-enyl-1-(5-but-1-enyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)sulfonyl-5,6-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 5-but-1-enyl-1-(5-but-1-enyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)sulfonyl-5,6-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 5-but-1-enyl-1-(5-but-1-enyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)sulfonyl-5,6-dimethylcyclohexa-1,3-diene is CCC=CC1(C)C=CC=C(S(=O)(=O)C2=CC=CC(C)(C=CCC)C2C)C1C.
What is the InChIKey of 5-but-1-enyl-1-(5-but-1-enyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)sulfonyl-5,6-dimethylcyclohexa-1,3-diene?
The InChIKey is LZKCUPLOVZEWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O2S/c1-7-9-15-23(5)17-11-13-21(19(23)3)27(25,26)22-14-12-18-24(6,20(22)4)16-10-8-2/h9-20H,7-8H2,1-6H3.
What are the key properties of 5-but-1-enyl-1-(5-but-1-enyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)sulfonyl-5,6-dimethylcyclohexa-1,3-diene?
5-but-1-enyl-1-(5-but-1-enyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)sulfonyl-5,6-dimethylcyclohexa-1,3-diene has a molecular weight of 386.60 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-enyl-1-(5-but-1-enyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)sulfonyl-5,6-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 141014675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).