(4E)-5-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]sulfonyl-2,3-dimethylhexa-2,4-diene;ethane

C24H48O2S — CID 143236417

IUPAC(4E)-5-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]sulfonyl-2,3-dimethylhexa-2,4-diene;ethane
SMILESC=C(C)/C(C)=C\C(=C)S(=O)(=O)/C(C)=C/C(C)=C(C)C.CC.CC.CC.CC
InChIInChI=1S/C16H24O2S.4C2H6/c1-11(2)13(5)9-15(7)19(17,18)16(8)10-14(6)12(3)4;4*1-2/h9-10H,1,7H2,2-6,8H3;4*1-2H3/b13-9-,16-10+;;;;
InChIKeyGNPUPWIIQIKZFU-VPLBBKRFSA-N
MW400.71 g/mol
LogP8.80
Rot. Bonds5

About (4E)-5-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]sulfonyl-2,3-dimethylhexa-2,4-diene;ethane

(4E)-5-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]sulfonyl-2,3-dimethylhexa-2,4-diene;ethane (PubChem CID 143236417) has the molecular formula C24H48O2S and a molecular weight of 400.71 g/mol. Its IUPAC name is (4E)-5-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]sulfonyl-2,3-dimethylhexa-2,4-diene;ethane.

Molecular Properties

Compound Name(4E)-5-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]sulfonyl-2,3-dimethylhexa-2,4-diene;ethane
PubChem CID143236417
Molecular FormulaC24H48O2S
Molecular Weight400.71 g/mol
Exact Mass400.34
IUPAC Name(4E)-5-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]sulfonyl-2,3-dimethylhexa-2,4-diene;ethane
SMILESC=C(C)/C(C)=C\C(=C)S(=O)(=O)/C(C)=C/C(C)=C(C)C.CC.CC.CC.CC
InChIInChI=1S/C16H24O2S.4C2H6/c1-11(2)13(5)9-15(7)19(17,18)16(8)10-14(6)12(3)4;4*1-2/h9-10H,1,7H2,2-6,8H3;4*1-2H3/b13-9-,16-10+;;;;
InChIKeyGNPUPWIIQIKZFU-VPLBBKRFSA-N
XLogP8.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.71
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4E)-5-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]sulfonyl-2,3-dimethylhexa-2,4-diene;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;(3Z,7E)-7-ethenyl-2,3,9,10-tetramethyl-5-methylideneundeca-1,3,7,9-tetraen-6-one
CID 143236415
(3Z)-5-chloro-2,3-dimethylhexa-1,3,5-triene;ethane
CID 143320084
methyl (2E)-3,4-dimethylpenta-2,4-dienoate
CID 12685430
(3E)-4,5-dimethylhexa-1,3,5-triene-2-thiol
CID 176921719
(3Z,7Z)-2,3-dimethyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;ethane
CID 145064081
(3Z)-5-ethoxy-2,3-dimethylhexa-1,3,5-triene
CID 143876381
azane;(3Z)-5-ethenyl-2,3,6-trimethylhepta-1,3,5-triene;molecular hydrogen
CID 153376220
(3E)-2,3-dimethyl-5-(trifluoromethoxymethyl)hexa-1,3,5-triene;ethane
CID 169142514
ethane;(4Z,6E)-N,2,4,7,8-pentamethyl-5-prop-1-en-2-ylnona-2,4,6,8-tetraen-3-amine
CID 164546966
1-chloro-1-(1-chloro-3-methylbuta-1,3-dienyl)sulfonyl-3-methylbuta-1,3-diene
CID 154431203
ethane;(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-2-sulfonamide
CID 142166886
ethane;(4E,7Z)-7-ethyl-2,3-dimethyl-6-methylidene-5-prop-1-en-2-ylnona-2,4,7-triene
CID 167492357

Frequently Asked Questions

What is the IUPAC name of (4E)-5-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]sulfonyl-2,3-dimethylhexa-2,4-diene;ethane?
The IUPAC name of (4E)-5-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]sulfonyl-2,3-dimethylhexa-2,4-diene;ethane (CID 143236417) is (4E)-5-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]sulfonyl-2,3-dimethylhexa-2,4-diene;ethane.
What is the SMILES notation for (4E)-5-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]sulfonyl-2,3-dimethylhexa-2,4-diene;ethane?
The canonical SMILES for (4E)-5-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]sulfonyl-2,3-dimethylhexa-2,4-diene;ethane is C=C(C)/C(C)=C\C(=C)S(=O)(=O)/C(C)=C/C(C)=C(C)C.CC.CC.CC.CC.
What is the InChIKey of (4E)-5-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]sulfonyl-2,3-dimethylhexa-2,4-diene;ethane?
The InChIKey is GNPUPWIIQIKZFU-VPLBBKRFSA-N. The full InChI is InChI=1S/C16H24O2S.4C2H6/c1-11(2)13(5)9-15(7)19(17,18)16(8)10-14(6)12(3)4;4*1-2/h9-10H,1,7H2,2-6,8H3;4*1-2H3/b13-9-,16-10+;;;;.
What are the key properties of (4E)-5-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]sulfonyl-2,3-dimethylhexa-2,4-diene;ethane?
(4E)-5-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]sulfonyl-2,3-dimethylhexa-2,4-diene;ethane has a molecular weight of 400.71 g/mol, XLogP of 8.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]sulfonyl-2,3-dimethylhexa-2,4-diene;ethane is sourced from PubChem (CID 143236417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).