(Z)-1-[2-[(Z)-4,4-dimethylpent-2-en-3-yl]oxyethylsulfanyl]-3-[2-[(4Z,6Z)-octa-4,6-dienoxy]ethyl]hex-3-ene

C25H44O2S — CID 142070083

IUPAC(Z)-1-[2-[(Z)-4,4-dimethylpent-2-en-3-yl]oxyethylsulfanyl]-3-[2-[(4Z,6Z)-octa-4,6-dienoxy]ethyl]hex-3-ene
SMILESC/C=C\C=C/CCCOCC/C(=C/CC)CCSCCO/C(=C\C)C(C)(C)C
InChIInChI=1S/C25H44O2S/c1-7-10-11-12-13-14-18-26-19-16-23(15-8-2)17-21-28-22-20-27-24(9-3)25(4,5)6/h7,9-12,15H,8,13-14,16-22H2,1-6H3/b10-7-,12-11-,23-15-,24-9-
InChIKeyDMCDWJAJHMEEGN-LETHYXDWSA-N
MW408.69 g/mol
LogP7.73
Rot. Bonds16

About (Z)-1-[2-[(Z)-4,4-dimethylpent-2-en-3-yl]oxyethylsulfanyl]-3-[2-[(4Z,6Z)-octa-4,6-dienoxy]ethyl]hex-3-ene

(Z)-1-[2-[(Z)-4,4-dimethylpent-2-en-3-yl]oxyethylsulfanyl]-3-[2-[(4Z,6Z)-octa-4,6-dienoxy]ethyl]hex-3-ene (PubChem CID 142070083) has the molecular formula C25H44O2S and a molecular weight of 408.69 g/mol. Its IUPAC name is (Z)-1-[2-[(Z)-4,4-dimethylpent-2-en-3-yl]oxyethylsulfanyl]-3-[2-[(4Z,6Z)-octa-4,6-dienoxy]ethyl]hex-3-ene.

Molecular Properties

Compound Name(Z)-1-[2-[(Z)-4,4-dimethylpent-2-en-3-yl]oxyethylsulfanyl]-3-[2-[(4Z,6Z)-octa-4,6-dienoxy]ethyl]hex-3-ene
PubChem CID142070083
Molecular FormulaC25H44O2S
Molecular Weight408.69 g/mol
Exact Mass408.31
IUPAC Name(Z)-1-[2-[(Z)-4,4-dimethylpent-2-en-3-yl]oxyethylsulfanyl]-3-[2-[(4Z,6Z)-octa-4,6-dienoxy]ethyl]hex-3-ene
SMILESC/C=C\C=C/CCCOCC/C(=C/CC)CCSCCO/C(=C\C)C(C)(C)C
InChIInChI=1S/C25H44O2S/c1-7-10-11-12-13-14-18-26-19-16-23(15-8-2)17-21-28-22-20-27-24(9-3)25(4,5)6/h7,9-12,15H,8,13-14,16-22H2,1-6H3/b10-7-,12-11-,23-15-,24-9-
InChIKeyDMCDWJAJHMEEGN-LETHYXDWSA-N
XLogP7.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.69
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-(1-Butoxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene
CID 123377328
1-Methoxy-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]cyclohexa-1,3-diene
CID 144680758
4-Ethylideneoxane;4-ethylidenepyran;4-ethylidenethiane
CID 161432090
3-tert-butyl-1-[(1E,3Z)-2-tert-butyl-4-[(3E,5E)-3,5-ditert-butylhepta-3,5-dienoxy]-5,5-dimethylhexa-1,3-dienyl]-6,6-dimethyl-1lambda4-thiabicyclo[3.2.1]octa-3,5(8)-diene
CID 155697762

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-[(Z)-4,4-dimethylpent-2-en-3-yl]oxyethylsulfanyl]-3-[2-[(4Z,6Z)-octa-4,6-dienoxy]ethyl]hex-3-ene?
The IUPAC name of (Z)-1-[2-[(Z)-4,4-dimethylpent-2-en-3-yl]oxyethylsulfanyl]-3-[2-[(4Z,6Z)-octa-4,6-dienoxy]ethyl]hex-3-ene (CID 142070083) is (Z)-1-[2-[(Z)-4,4-dimethylpent-2-en-3-yl]oxyethylsulfanyl]-3-[2-[(4Z,6Z)-octa-4,6-dienoxy]ethyl]hex-3-ene.
What is the SMILES notation for (Z)-1-[2-[(Z)-4,4-dimethylpent-2-en-3-yl]oxyethylsulfanyl]-3-[2-[(4Z,6Z)-octa-4,6-dienoxy]ethyl]hex-3-ene?
The canonical SMILES for (Z)-1-[2-[(Z)-4,4-dimethylpent-2-en-3-yl]oxyethylsulfanyl]-3-[2-[(4Z,6Z)-octa-4,6-dienoxy]ethyl]hex-3-ene is C/C=C\C=C/CCCOCC/C(=C/CC)CCSCCO/C(=C\C)C(C)(C)C.
What is the InChIKey of (Z)-1-[2-[(Z)-4,4-dimethylpent-2-en-3-yl]oxyethylsulfanyl]-3-[2-[(4Z,6Z)-octa-4,6-dienoxy]ethyl]hex-3-ene?
The InChIKey is DMCDWJAJHMEEGN-LETHYXDWSA-N. The full InChI is InChI=1S/C25H44O2S/c1-7-10-11-12-13-14-18-26-19-16-23(15-8-2)17-21-28-22-20-27-24(9-3)25(4,5)6/h7,9-12,15H,8,13-14,16-22H2,1-6H3/b10-7-,12-11-,23-15-,24-9-.
What are the key properties of (Z)-1-[2-[(Z)-4,4-dimethylpent-2-en-3-yl]oxyethylsulfanyl]-3-[2-[(4Z,6Z)-octa-4,6-dienoxy]ethyl]hex-3-ene?
(Z)-1-[2-[(Z)-4,4-dimethylpent-2-en-3-yl]oxyethylsulfanyl]-3-[2-[(4Z,6Z)-octa-4,6-dienoxy]ethyl]hex-3-ene has a molecular weight of 408.69 g/mol, XLogP of 7.73, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-[(Z)-4,4-dimethylpent-2-en-3-yl]oxyethylsulfanyl]-3-[2-[(4Z,6Z)-octa-4,6-dienoxy]ethyl]hex-3-ene is sourced from PubChem (CID 142070083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).