(3Z)-3-ethylhexa-1,3,5-triene;2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol

C20H34OS2 — CID 144667398

IUPAC(3Z)-3-ethylhexa-1,3,5-triene;2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol
SMILESC=C/C=C(/CC)C(CCC)SSCCO.C=C/C=C(\C=C)CC
InChIInChI=1S/C12H22OS2.C8H12/c1-4-7-11(6-3)12(8-5-2)15-14-10-9-13;1-4-7-8(5-2)6-3/h4,7,12-13H,1,5-6,8-10H2,2-3H3;4-5,7H,1-2,6H2,3H3/b11-7-;8-7+
InChIKeyQLNHQUATHQBLKO-VDZNTLAZSA-N
MW354.63 g/mol
LogP6.75
Rot. Bonds12

About (3Z)-3-ethylhexa-1,3,5-triene;2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol

(3Z)-3-ethylhexa-1,3,5-triene;2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol (PubChem CID 144667398) has the molecular formula C20H34OS2 and a molecular weight of 354.63 g/mol. Its IUPAC name is (3Z)-3-ethylhexa-1,3,5-triene;2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol.

Molecular Properties

Compound Name(3Z)-3-ethylhexa-1,3,5-triene;2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol
PubChem CID144667398
Molecular FormulaC20H34OS2
Molecular Weight354.63 g/mol
Exact Mass354.21
IUPAC Name(3Z)-3-ethylhexa-1,3,5-triene;2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol
SMILESC=C/C=C(/CC)C(CCC)SSCCO.C=C/C=C(\C=C)CC
InChIInChI=1S/C12H22OS2.C8H12/c1-4-7-11(6-3)12(8-5-2)15-14-10-9-13;1-4-7-8(5-2)6-3/h4,7,12-13H,1,5-6,8-10H2,2-3H3;4-5,7H,1-2,6H2,3H3/b11-7-;8-7+
InChIKeyQLNHQUATHQBLKO-VDZNTLAZSA-N
XLogP6.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.63
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-ethylhexa-1,3,5-triene
CID 22044475
ethane;(3Z)-3-ethylhexa-1,3,5-triene;propane
CID 142061349
ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane
CID 143457916
ethane;(3Z,5Z)-6-ethenyl-4-ethylnona-1,3,5-triene
CID 143653088
(3E)-4-ethyl-5-methylhexa-1,3-diene
CID 142915962
ethane;ethylbenzene;(3Z)-3-ethylhexa-1,3,5-triene
CID 171543969
ethane;(3E)-4-ethyl-5-methylhexa-1,3-diene
CID 143713384
(3Z)-4-ethenyl-7-iodoocta-1,3-diene
CID 142018025
(3Z)-4-ethyl-5-methylocta-1,3-diene;(3Z)-3-ethyl-4-propan-2-ylhexa-1,3,5-triene
CID 144667400
(3E)-3-ethylhexa-3,5-dien-2-amine
CID 149492466
(2E)-2-ethylpenta-2,4-dienal
CID 88543271
2-prop-2-enylidenebutane-1,3-diol
CID 175263998

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-ethylhexa-1,3,5-triene;2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol?
The IUPAC name of (3Z)-3-ethylhexa-1,3,5-triene;2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol (CID 144667398) is (3Z)-3-ethylhexa-1,3,5-triene;2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol.
What is the SMILES notation for (3Z)-3-ethylhexa-1,3,5-triene;2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol?
The canonical SMILES for (3Z)-3-ethylhexa-1,3,5-triene;2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol is C=C/C=C(/CC)C(CCC)SSCCO.C=C/C=C(\C=C)CC.
What is the InChIKey of (3Z)-3-ethylhexa-1,3,5-triene;2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol?
The InChIKey is QLNHQUATHQBLKO-VDZNTLAZSA-N. The full InChI is InChI=1S/C12H22OS2.C8H12/c1-4-7-11(6-3)12(8-5-2)15-14-10-9-13;1-4-7-8(5-2)6-3/h4,7,12-13H,1,5-6,8-10H2,2-3H3;4-5,7H,1-2,6H2,3H3/b11-7-;8-7+.
What are the key properties of (3Z)-3-ethylhexa-1,3,5-triene;2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol?
(3Z)-3-ethylhexa-1,3,5-triene;2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol has a molecular weight of 354.63 g/mol, XLogP of 6.75, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-ethylhexa-1,3,5-triene;2-[[(5Z)-5-ethylocta-5,7-dien-4-yl]disulfanyl]ethanol is sourced from PubChem (CID 144667398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).