(2Z,5E)-2-[4,4-bis(phenylsulfanyl)pentylidene]-6,10-dimethylundeca-5,9-dien-1-ol

C30H40OS2 — CID 11070884

IUPAC(2Z,5E)-2-[4,4-bis(phenylsulfanyl)pentylidene]-6,10-dimethylundeca-5,9-dien-1-ol
SMILESCC(C)=CCC/C(C)=C/CC/C(=C/CCC(C)(Sc1ccccc1)Sc1ccccc1)CO
InChIInChI=1S/C30H40OS2/c1-25(2)14-11-15-26(3)16-12-17-27(24-31)18-13-23-30(4,32-28-19-7-5-8-20-28)33-29-21-9-6-10-22-29/h5-10,14,16,18-22,31H,11-13,15,17,23-24H2,1-4H3/b26-16+,27-18-
InChIKeyGKVILTIBFYENEX-COBSCTLGSA-N
MW480.78 g/mol
LogP9.46
Rot. Bonds14

About (2Z,5E)-2-[4,4-bis(phenylsulfanyl)pentylidene]-6,10-dimethylundeca-5,9-dien-1-ol

(2Z,5E)-2-[4,4-bis(phenylsulfanyl)pentylidene]-6,10-dimethylundeca-5,9-dien-1-ol (PubChem CID 11070884) has the molecular formula C30H40OS2 and a molecular weight of 480.78 g/mol. Its IUPAC name is (2Z,5E)-2-[4,4-bis(phenylsulfanyl)pentylidene]-6,10-dimethylundeca-5,9-dien-1-ol.

Molecular Properties

Compound Name(2Z,5E)-2-[4,4-bis(phenylsulfanyl)pentylidene]-6,10-dimethylundeca-5,9-dien-1-ol
PubChem CID11070884
Molecular FormulaC30H40OS2
Molecular Weight480.78 g/mol
Exact Mass480.25
IUPAC Name(2Z,5E)-2-[4,4-bis(phenylsulfanyl)pentylidene]-6,10-dimethylundeca-5,9-dien-1-ol
SMILESCC(C)=CCC/C(C)=C/CC/C(=C/CCC(C)(Sc1ccccc1)Sc1ccccc1)CO
InChIInChI=1S/C30H40OS2/c1-25(2)14-11-15-26(3)16-12-17-27(24-31)18-13-23-30(4,32-28-19-7-5-8-20-28)33-29-21-9-6-10-22-29/h5-10,14,16,18-22,31H,11-13,15,17,23-24H2,1-4H3/b26-16+,27-18-
InChIKeyGKVILTIBFYENEX-COBSCTLGSA-N
XLogP9.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.78
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2E,6E,10E)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-triene-1,12-diol
CID 10236560
(2Z,6E,10E)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-triene-1,12-diol
CID 23466450
(2E,6E,10E)-N-benzyl-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenamide
CID 70585507
(2Z,6E)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-diene-1,8-diol;methoxymethane
CID 23466441
[[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene
CID 87471921
S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate
CID 10540304
S-phenyl 3,7-dimethylocta-2,6-dienethioate
CID 71317744
(6E)-2,6,10,10-tetramethylundeca-2,6-diene
CID 59164889
(6Z,10Z,14Z,18Z)-2,23-bis(hydroxymethyl)-6,10,15,19-tetramethyltetracosa-2,6,10,14,18,22-hexaene-1,24-diol
CID 25112523
2,6-dimethyl-8-phenylselanylocta-2,6-dien-1-ol
CID 71412008
4-ethyl-8,12-dimethyltrideca-3,7,11-trien-1-ol
CID 156748576
[(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene
CID 101174160

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-2-[4,4-bis(phenylsulfanyl)pentylidene]-6,10-dimethylundeca-5,9-dien-1-ol?
The IUPAC name of (2Z,5E)-2-[4,4-bis(phenylsulfanyl)pentylidene]-6,10-dimethylundeca-5,9-dien-1-ol (CID 11070884) is (2Z,5E)-2-[4,4-bis(phenylsulfanyl)pentylidene]-6,10-dimethylundeca-5,9-dien-1-ol.
What is the SMILES notation for (2Z,5E)-2-[4,4-bis(phenylsulfanyl)pentylidene]-6,10-dimethylundeca-5,9-dien-1-ol?
The canonical SMILES for (2Z,5E)-2-[4,4-bis(phenylsulfanyl)pentylidene]-6,10-dimethylundeca-5,9-dien-1-ol is CC(C)=CCC/C(C)=C/CC/C(=C/CCC(C)(Sc1ccccc1)Sc1ccccc1)CO.
What is the InChIKey of (2Z,5E)-2-[4,4-bis(phenylsulfanyl)pentylidene]-6,10-dimethylundeca-5,9-dien-1-ol?
The InChIKey is GKVILTIBFYENEX-COBSCTLGSA-N. The full InChI is InChI=1S/C30H40OS2/c1-25(2)14-11-15-26(3)16-12-17-27(24-31)18-13-23-30(4,32-28-19-7-5-8-20-28)33-29-21-9-6-10-22-29/h5-10,14,16,18-22,31H,11-13,15,17,23-24H2,1-4H3/b26-16+,27-18-.
What are the key properties of (2Z,5E)-2-[4,4-bis(phenylsulfanyl)pentylidene]-6,10-dimethylundeca-5,9-dien-1-ol?
(2Z,5E)-2-[4,4-bis(phenylsulfanyl)pentylidene]-6,10-dimethylundeca-5,9-dien-1-ol has a molecular weight of 480.78 g/mol, XLogP of 9.46, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-2-[4,4-bis(phenylsulfanyl)pentylidene]-6,10-dimethylundeca-5,9-dien-1-ol is sourced from PubChem (CID 11070884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).