(3E,5Z)-4-(tert-butyldisulfanyl)-3-ethenylhepta-3,5-dien-1-ol

C13H22OS2 — CID 145098769

IUPAC(3E,5Z)-4-(tert-butyldisulfanyl)-3-ethenylhepta-3,5-dien-1-ol
SMILESC=C/C(CCO)=C(\C=C/C)SSC(C)(C)C
InChIInChI=1S/C13H22OS2/c1-6-8-12(11(7-2)9-10-14)15-16-13(3,4)5/h6-8,14H,2,9-10H2,1,3-5H3/b8-6-,12-11-
InChIKeyVAAQGTJBZORVLW-LEZADOBDSA-N
MW258.45 g/mol
LogP4.56
Rot. Bonds6

About (3E,5Z)-4-(tert-butyldisulfanyl)-3-ethenylhepta-3,5-dien-1-ol

(3E,5Z)-4-(tert-butyldisulfanyl)-3-ethenylhepta-3,5-dien-1-ol (PubChem CID 145098769) has the molecular formula C13H22OS2 and a molecular weight of 258.45 g/mol. Its IUPAC name is (3E,5Z)-4-(tert-butyldisulfanyl)-3-ethenylhepta-3,5-dien-1-ol.

Molecular Properties

Compound Name(3E,5Z)-4-(tert-butyldisulfanyl)-3-ethenylhepta-3,5-dien-1-ol
PubChem CID145098769
Molecular FormulaC13H22OS2
Molecular Weight258.45 g/mol
Exact Mass258.11
IUPAC Name(3E,5Z)-4-(tert-butyldisulfanyl)-3-ethenylhepta-3,5-dien-1-ol
SMILESC=C/C(CCO)=C(\C=C/C)SSC(C)(C)C
InChIInChI=1S/C13H22OS2/c1-6-8-12(11(7-2)9-10-14)15-16-13(3,4)5/h6-8,14H,2,9-10H2,1,3-5H3/b8-6-,12-11-
InChIKeyVAAQGTJBZORVLW-LEZADOBDSA-N
XLogP4.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3E)-5-methyl-2-prop-1-en-2-ylhexa-3,5-dien-1-ol
CID 162915795
5-Methyl-2-prop-1-en-2-ylhexa-3,5-dien-1-ol
CID 78385142
(4E)-6-methylhepta-4,6-dien-1-ol
CID 14250391
2-Isoprenyl-5-methylhex-4-enol
CID 129820464
(3Z,5E)-3,6-dimethylocta-3,5,7-trien-1-ol
CID 135014320
(4E)-5-methylhepta-4,6-dien-1-ol
CID 101149402
(3E)-5-methyl-2-prop-1-en-2-ylhexa-3,5-dien-1-ol
CID 5318632
(3Z)-3-methylocta-3,7-dien-1-ol
CID 14691516
(E,3E)-3-ethylidenehex-4-en-1-ol
CID 20320947
(3E,5E)-3,7-dimethylocta-3,5-dien-1-ol
CID 21917373
3,6-Dimethylhepta-3,5-dien-1-ol
CID 53858370
3-Ethylidenehex-4-en-1-ol
CID 54172976

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-4-(tert-butyldisulfanyl)-3-ethenylhepta-3,5-dien-1-ol?
The IUPAC name of (3E,5Z)-4-(tert-butyldisulfanyl)-3-ethenylhepta-3,5-dien-1-ol (CID 145098769) is (3E,5Z)-4-(tert-butyldisulfanyl)-3-ethenylhepta-3,5-dien-1-ol.
What is the SMILES notation for (3E,5Z)-4-(tert-butyldisulfanyl)-3-ethenylhepta-3,5-dien-1-ol?
The canonical SMILES for (3E,5Z)-4-(tert-butyldisulfanyl)-3-ethenylhepta-3,5-dien-1-ol is C=C/C(CCO)=C(\C=C/C)SSC(C)(C)C.
What is the InChIKey of (3E,5Z)-4-(tert-butyldisulfanyl)-3-ethenylhepta-3,5-dien-1-ol?
The InChIKey is VAAQGTJBZORVLW-LEZADOBDSA-N. The full InChI is InChI=1S/C13H22OS2/c1-6-8-12(11(7-2)9-10-14)15-16-13(3,4)5/h6-8,14H,2,9-10H2,1,3-5H3/b8-6-,12-11-.
What are the key properties of (3E,5Z)-4-(tert-butyldisulfanyl)-3-ethenylhepta-3,5-dien-1-ol?
(3E,5Z)-4-(tert-butyldisulfanyl)-3-ethenylhepta-3,5-dien-1-ol has a molecular weight of 258.45 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-(tert-butyldisulfanyl)-3-ethenylhepta-3,5-dien-1-ol is sourced from PubChem (CID 145098769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).