(2E,5Z,7E,9E,12E,13E)-7-ethyl-12-ethylidene-10-ethynyl-4-methylidene-11-methylsulfanylpentadeca-2,5,7,9,13-pentaene

C23H30S — CID 129215218

IUPAC(2E,5Z,7E,9E,12E,13E)-7-ethyl-12-ethylidene-10-ethynyl-4-methylidene-11-methylsulfanylpentadeca-2,5,7,9,13-pentaene
SMILESC#C/C(=C\C=C(\C=C/C(=C)/C=C/C)CC)C(SC)C(/C=C/C)=C/C
InChIInChI=1S/C23H30S/c1-8-13-19(6)15-16-20(10-3)17-18-22(12-5)23(24-7)21(11-4)14-9-2/h5,8-9,11,13-18,23H,6,10H2,1-4,7H3/b13-8+,14-9+,16-15-,20-17+,21-11+,22-18+
InChIKeyCRIMDIFKWAXEEB-BOZICKTKSA-N
MW338.56 g/mol
LogP6.82
Rot. Bonds9

About (2E,5Z,7E,9E,12E,13E)-7-ethyl-12-ethylidene-10-ethynyl-4-methylidene-11-methylsulfanylpentadeca-2,5,7,9,13-pentaene

(2E,5Z,7E,9E,12E,13E)-7-ethyl-12-ethylidene-10-ethynyl-4-methylidene-11-methylsulfanylpentadeca-2,5,7,9,13-pentaene (PubChem CID 129215218) has the molecular formula C23H30S and a molecular weight of 338.56 g/mol. Its IUPAC name is (2E,5Z,7E,9E,12E,13E)-7-ethyl-12-ethylidene-10-ethynyl-4-methylidene-11-methylsulfanylpentadeca-2,5,7,9,13-pentaene.

Molecular Properties

Compound Name(2E,5Z,7E,9E,12E,13E)-7-ethyl-12-ethylidene-10-ethynyl-4-methylidene-11-methylsulfanylpentadeca-2,5,7,9,13-pentaene
PubChem CID129215218
Molecular FormulaC23H30S
Molecular Weight338.56 g/mol
Exact Mass338.21
IUPAC Name(2E,5Z,7E,9E,12E,13E)-7-ethyl-12-ethylidene-10-ethynyl-4-methylidene-11-methylsulfanylpentadeca-2,5,7,9,13-pentaene
SMILESC#C/C(=C\C=C(\C=C/C(=C)/C=C/C)CC)C(SC)C(/C=C/C)=C/C
InChIInChI=1S/C23H30S/c1-8-13-19(6)15-16-20(10-3)17-18-22(12-5)23(24-7)21(11-4)14-9-2/h5,8-9,11,13-18,23H,6,10H2,1-4,7H3/b13-8+,14-9+,16-15-,20-17+,21-11+,22-18+
InChIKeyCRIMDIFKWAXEEB-BOZICKTKSA-N
XLogP6.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.56
LogP ≤ 56.82
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'}

Analyze (2E,5Z,7E,9E,12E,13E)-7-ethyl-12-ethylidene-10-ethynyl-4-methylidene-11-methylsulfanylpentadeca-2,5,7,9,13-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z,7E,9E,12E,13E)-7-ethyl-12-ethylidene-10-ethynyl-4-methylidene-11-methylsulfanylpentadeca-2,5,7,9,13-pentaene?
The IUPAC name of (2E,5Z,7E,9E,12E,13E)-7-ethyl-12-ethylidene-10-ethynyl-4-methylidene-11-methylsulfanylpentadeca-2,5,7,9,13-pentaene (CID 129215218) is (2E,5Z,7E,9E,12E,13E)-7-ethyl-12-ethylidene-10-ethynyl-4-methylidene-11-methylsulfanylpentadeca-2,5,7,9,13-pentaene.
What is the SMILES notation for (2E,5Z,7E,9E,12E,13E)-7-ethyl-12-ethylidene-10-ethynyl-4-methylidene-11-methylsulfanylpentadeca-2,5,7,9,13-pentaene?
The canonical SMILES for (2E,5Z,7E,9E,12E,13E)-7-ethyl-12-ethylidene-10-ethynyl-4-methylidene-11-methylsulfanylpentadeca-2,5,7,9,13-pentaene is C#C/C(=C\C=C(\C=C/C(=C)/C=C/C)CC)C(SC)C(/C=C/C)=C/C.
What is the InChIKey of (2E,5Z,7E,9E,12E,13E)-7-ethyl-12-ethylidene-10-ethynyl-4-methylidene-11-methylsulfanylpentadeca-2,5,7,9,13-pentaene?
The InChIKey is CRIMDIFKWAXEEB-BOZICKTKSA-N. The full InChI is InChI=1S/C23H30S/c1-8-13-19(6)15-16-20(10-3)17-18-22(12-5)23(24-7)21(11-4)14-9-2/h5,8-9,11,13-18,23H,6,10H2,1-4,7H3/b13-8+,14-9+,16-15-,20-17+,21-11+,22-18+.
What are the key properties of (2E,5Z,7E,9E,12E,13E)-7-ethyl-12-ethylidene-10-ethynyl-4-methylidene-11-methylsulfanylpentadeca-2,5,7,9,13-pentaene?
(2E,5Z,7E,9E,12E,13E)-7-ethyl-12-ethylidene-10-ethynyl-4-methylidene-11-methylsulfanylpentadeca-2,5,7,9,13-pentaene has a molecular weight of 338.56 g/mol, XLogP of 6.82, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z,7E,9E,12E,13E)-7-ethyl-12-ethylidene-10-ethynyl-4-methylidene-11-methylsulfanylpentadeca-2,5,7,9,13-pentaene is sourced from PubChem (CID 129215218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).