6-but-1-enyl-2-(3-but-1-enyl-2,3,4-trimethylcyclohexa-1,5-dien-1-yl)sulfonyl-1,5,6-trimethylcyclohexa-1,3-diene

C26H38O2S — CID 67104096

IUPAC6-but-1-enyl-2-(3-but-1-enyl-2,3,4-trimethylcyclohexa-1,5-dien-1-yl)sulfonyl-1,5,6-trimethylcyclohexa-1,3-diene
SMILESCCC=CC1(C)C(C)=C(S(=O)(=O)C2=C(C)C(C)(C=CCC)C(C)C=C2)C=CC1C
InChIInChI=1S/C26H38O2S/c1-9-11-17-25(7)19(3)13-15-23(21(25)5)29(27,28)24-16-14-20(4)26(8,22(24)6)18-12-10-2/h11-20H,9-10H2,1-8H3
InChIKeyTZXSHVHGYPQWEI-UHFFFAOYSA-N
MW414.66 g/mol
LogP7.31
Rot. Bonds6

About 6-but-1-enyl-2-(3-but-1-enyl-2,3,4-trimethylcyclohexa-1,5-dien-1-yl)sulfonyl-1,5,6-trimethylcyclohexa-1,3-diene

6-but-1-enyl-2-(3-but-1-enyl-2,3,4-trimethylcyclohexa-1,5-dien-1-yl)sulfonyl-1,5,6-trimethylcyclohexa-1,3-diene (PubChem CID 67104096) has the molecular formula C26H38O2S and a molecular weight of 414.66 g/mol. Its IUPAC name is 6-but-1-enyl-2-(3-but-1-enyl-2,3,4-trimethylcyclohexa-1,5-dien-1-yl)sulfonyl-1,5,6-trimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-but-1-enyl-2-(3-but-1-enyl-2,3,4-trimethylcyclohexa-1,5-dien-1-yl)sulfonyl-1,5,6-trimethylcyclohexa-1,3-diene
PubChem CID67104096
Molecular FormulaC26H38O2S
Molecular Weight414.66 g/mol
Exact Mass414.26
IUPAC Name6-but-1-enyl-2-(3-but-1-enyl-2,3,4-trimethylcyclohexa-1,5-dien-1-yl)sulfonyl-1,5,6-trimethylcyclohexa-1,3-diene
SMILESCCC=CC1(C)C(C)=C(S(=O)(=O)C2=C(C)C(C)(C=CCC)C(C)C=C2)C=CC1C
InChIInChI=1S/C26H38O2S/c1-9-11-17-25(7)19(3)13-15-23(21(25)5)29(27,28)24-16-14-20(4)26(8,22(24)6)18-12-10-2/h11-20H,9-10H2,1-8H3
InChIKeyTZXSHVHGYPQWEI-UHFFFAOYSA-N
XLogP7.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-but-1-enyl-2-(3-but-1-enyl-2,3,4-trimethylcyclohexa-1,5-dien-1-yl)sulfonyl-1,5,6-trimethylcyclohexa-1,3-diene?
The IUPAC name of 6-but-1-enyl-2-(3-but-1-enyl-2,3,4-trimethylcyclohexa-1,5-dien-1-yl)sulfonyl-1,5,6-trimethylcyclohexa-1,3-diene (CID 67104096) is 6-but-1-enyl-2-(3-but-1-enyl-2,3,4-trimethylcyclohexa-1,5-dien-1-yl)sulfonyl-1,5,6-trimethylcyclohexa-1,3-diene.
What is the SMILES notation for 6-but-1-enyl-2-(3-but-1-enyl-2,3,4-trimethylcyclohexa-1,5-dien-1-yl)sulfonyl-1,5,6-trimethylcyclohexa-1,3-diene?
The canonical SMILES for 6-but-1-enyl-2-(3-but-1-enyl-2,3,4-trimethylcyclohexa-1,5-dien-1-yl)sulfonyl-1,5,6-trimethylcyclohexa-1,3-diene is CCC=CC1(C)C(C)=C(S(=O)(=O)C2=C(C)C(C)(C=CCC)C(C)C=C2)C=CC1C.
What is the InChIKey of 6-but-1-enyl-2-(3-but-1-enyl-2,3,4-trimethylcyclohexa-1,5-dien-1-yl)sulfonyl-1,5,6-trimethylcyclohexa-1,3-diene?
The InChIKey is TZXSHVHGYPQWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2S/c1-9-11-17-25(7)19(3)13-15-23(21(25)5)29(27,28)24-16-14-20(4)26(8,22(24)6)18-12-10-2/h11-20H,9-10H2,1-8H3.
What are the key properties of 6-but-1-enyl-2-(3-but-1-enyl-2,3,4-trimethylcyclohexa-1,5-dien-1-yl)sulfonyl-1,5,6-trimethylcyclohexa-1,3-diene?
6-but-1-enyl-2-(3-but-1-enyl-2,3,4-trimethylcyclohexa-1,5-dien-1-yl)sulfonyl-1,5,6-trimethylcyclohexa-1,3-diene has a molecular weight of 414.66 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-1-enyl-2-(3-but-1-enyl-2,3,4-trimethylcyclohexa-1,5-dien-1-yl)sulfonyl-1,5,6-trimethylcyclohexa-1,3-diene is sourced from PubChem (CID 67104096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).