ethane;(2E,4E)-5-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-ol

C17H30O2S — CID 145045288

IUPACethane;(2E,4E)-5-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-ol
SMILESC=C/C(=C\C=C(/C)O)SC(/C=C\CO)=C/C.CC.CC
InChIInChI=1S/C13H18O2S.2C2H6/c1-4-12(7-6-10-14)16-13(5-2)9-8-11(3)15;2*1-2/h4-9,14-15H,2,10H2,1,3H3;2*1-2H3/b7-6-,11-8+,12-4+,13-9+;;
InChIKeyOENKUNOMIAPTJS-GZPNSSGMSA-N
MW298.49 g/mol
LogP5.76
Rot. Bonds6

About ethane;(2E,4E)-5-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-ol

ethane;(2E,4E)-5-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-ol (PubChem CID 145045288) has the molecular formula C17H30O2S and a molecular weight of 298.49 g/mol. Its IUPAC name is ethane;(2E,4E)-5-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-ol.

Molecular Properties

Compound Nameethane;(2E,4E)-5-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-ol
PubChem CID145045288
Molecular FormulaC17H30O2S
Molecular Weight298.49 g/mol
Exact Mass298.20
IUPAC Nameethane;(2E,4E)-5-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-ol
SMILESC=C/C(=C\C=C(/C)O)SC(/C=C\CO)=C/C.CC.CC
InChIInChI=1S/C13H18O2S.2C2H6/c1-4-12(7-6-10-14)16-13(5-2)9-8-11(3)15;2*1-2/h4-9,14-15H,2,10H2,1,3H3;2*1-2H3/b7-6-,11-8+,12-4+,13-9+;;
InChIKeyOENKUNOMIAPTJS-GZPNSSGMSA-N
XLogP5.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.49
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3E,5Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene
CID 172616518
ethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene
CID 142400872
(2E)-penta-2,4-diene-1,4-diol
CID 87933185
(4Z,6E)-2-amino-4-ethenyl-7-hydroxyocta-4,6-dienoic acid;ethane
CID 163388832
(2Z,4E)-4-methoxyhepta-2,4,6-trien-1-ol
CID 89344777
(2E,4E,6E,8E)-5,6-bis(ethenyl)undeca-2,4,6,8,10-pentaene-2,9-diol
CID 130246527
(2Z,4E)-4-sulfanylhepta-2,4,6-trien-1-ol
CID 143508047
1-[(3E,5E)-6-bromohepta-1,3,5-trien-3-yl]sulfanyl-2-methylpropan-2-ol
CID 163642001
ethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene
CID 142207373
(2Z,4E)-4-propan-2-ylhexa-2,4-diene-1,5-diol
CID 59007348
(2E,6E)-4,5-bis[(E)-3-hydroxyprop-1-enyl]octa-2,4,6-triene-1,8-diol
CID 102532219
5-methylhexa-2,4-dien-2-ol
CID 173388590

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4E)-5-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-ol?
The IUPAC name of ethane;(2E,4E)-5-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-ol (CID 145045288) is ethane;(2E,4E)-5-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-ol.
What is the SMILES notation for ethane;(2E,4E)-5-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-ol?
The canonical SMILES for ethane;(2E,4E)-5-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-ol is C=C/C(=C\C=C(/C)O)SC(/C=C\CO)=C/C.CC.CC.
What is the InChIKey of ethane;(2E,4E)-5-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-ol?
The InChIKey is OENKUNOMIAPTJS-GZPNSSGMSA-N. The full InChI is InChI=1S/C13H18O2S.2C2H6/c1-4-12(7-6-10-14)16-13(5-2)9-8-11(3)15;2*1-2/h4-9,14-15H,2,10H2,1,3H3;2*1-2H3/b7-6-,11-8+,12-4+,13-9+;;.
What are the key properties of ethane;(2E,4E)-5-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-ol?
ethane;(2E,4E)-5-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-ol has a molecular weight of 298.49 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4E)-5-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-ol is sourced from PubChem (CID 145045288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).