acetylene;(2E,4Z)-6-methyl-3-[(2Z,4Z)-4-methylhexa-2,4-dienyl]sulfanylhepta-2,4-diene

C17H26S — CID 142934073

IUPACacetylene;(2E,4Z)-6-methyl-3-[(2Z,4Z)-4-methylhexa-2,4-dienyl]sulfanylhepta-2,4-diene
SMILESC#C.C/C=C(C)\C=C/CSC(/C=C\C(C)C)=C/C
InChIInChI=1S/C15H24S.C2H2/c1-6-14(5)9-8-12-16-15(7-2)11-10-13(3)4;1-2/h6-11,13H,12H2,1-5H3;1-2H/b9-8-,11-10-,14-6-,15-7+;
InChIKeySODQFLKWJGQXKP-KQFSHUFOSA-N
MW262.46 g/mol
LogP5.61
Rot. Bonds6

About acetylene;(2E,4Z)-6-methyl-3-[(2Z,4Z)-4-methylhexa-2,4-dienyl]sulfanylhepta-2,4-diene

acetylene;(2E,4Z)-6-methyl-3-[(2Z,4Z)-4-methylhexa-2,4-dienyl]sulfanylhepta-2,4-diene (PubChem CID 142934073) has the molecular formula C17H26S and a molecular weight of 262.46 g/mol. Its IUPAC name is acetylene;(2E,4Z)-6-methyl-3-[(2Z,4Z)-4-methylhexa-2,4-dienyl]sulfanylhepta-2,4-diene.

Molecular Properties

Compound Nameacetylene;(2E,4Z)-6-methyl-3-[(2Z,4Z)-4-methylhexa-2,4-dienyl]sulfanylhepta-2,4-diene
PubChem CID142934073
Molecular FormulaC17H26S
Molecular Weight262.46 g/mol
Exact Mass262.18
IUPAC Nameacetylene;(2E,4Z)-6-methyl-3-[(2Z,4Z)-4-methylhexa-2,4-dienyl]sulfanylhepta-2,4-diene
SMILESC#C.C/C=C(C)\C=C/CSC(/C=C\C(C)C)=C/C
InChIInChI=1S/C15H24S.C2H2/c1-6-14(5)9-8-12-16-15(7-2)11-10-13(3)4;1-2/h6-11,13H,12H2,1-5H3;1-2H/b9-8-,11-10-,14-6-,15-7+;
InChIKeySODQFLKWJGQXKP-KQFSHUFOSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.46
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;(2E,4Z)-6-methyl-3-[(2Z,4Z)-4-methylhexa-2,4-dienyl]sulfanylhepta-2,4-diene?
The IUPAC name of acetylene;(2E,4Z)-6-methyl-3-[(2Z,4Z)-4-methylhexa-2,4-dienyl]sulfanylhepta-2,4-diene (CID 142934073) is acetylene;(2E,4Z)-6-methyl-3-[(2Z,4Z)-4-methylhexa-2,4-dienyl]sulfanylhepta-2,4-diene.
What is the SMILES notation for acetylene;(2E,4Z)-6-methyl-3-[(2Z,4Z)-4-methylhexa-2,4-dienyl]sulfanylhepta-2,4-diene?
The canonical SMILES for acetylene;(2E,4Z)-6-methyl-3-[(2Z,4Z)-4-methylhexa-2,4-dienyl]sulfanylhepta-2,4-diene is C#C.C/C=C(C)\C=C/CSC(/C=C\C(C)C)=C/C.
What is the InChIKey of acetylene;(2E,4Z)-6-methyl-3-[(2Z,4Z)-4-methylhexa-2,4-dienyl]sulfanylhepta-2,4-diene?
The InChIKey is SODQFLKWJGQXKP-KQFSHUFOSA-N. The full InChI is InChI=1S/C15H24S.C2H2/c1-6-14(5)9-8-12-16-15(7-2)11-10-13(3)4;1-2/h6-11,13H,12H2,1-5H3;1-2H/b9-8-,11-10-,14-6-,15-7+;.
What are the key properties of acetylene;(2E,4Z)-6-methyl-3-[(2Z,4Z)-4-methylhexa-2,4-dienyl]sulfanylhepta-2,4-diene?
acetylene;(2E,4Z)-6-methyl-3-[(2Z,4Z)-4-methylhexa-2,4-dienyl]sulfanylhepta-2,4-diene has a molecular weight of 262.46 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2E,4Z)-6-methyl-3-[(2Z,4Z)-4-methylhexa-2,4-dienyl]sulfanylhepta-2,4-diene is sourced from PubChem (CID 142934073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).