(2Z,4E,6Z)-3,6,8-trimethyl-4-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)deca-2,4,6-triene

C21H36S — CID 89263790

IUPAC(2Z,4E,6Z)-3,6,8-trimethyl-4-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)deca-2,4,6-triene
SMILESC/C=C(C)\C(=C/C(C)=C\C(C)CC)SC(=C(C)C)C(C)(C)C
InChIInChI=1S/C21H36S/c1-11-16(5)13-17(6)14-19(18(7)12-2)22-20(15(3)4)21(8,9)10/h12-14,16H,11H2,1-10H3/b17-13-,18-12-,19-14+
InChIKeyCXBKLRKLEGVKGM-NBWYAYPPSA-N
MW320.59 g/mol
LogP7.90
Rot. Bonds6

About (2Z,4E,6Z)-3,6,8-trimethyl-4-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)deca-2,4,6-triene

(2Z,4E,6Z)-3,6,8-trimethyl-4-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)deca-2,4,6-triene (PubChem CID 89263790) has the molecular formula C21H36S and a molecular weight of 320.59 g/mol. Its IUPAC name is (2Z,4E,6Z)-3,6,8-trimethyl-4-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)deca-2,4,6-triene.

Molecular Properties

Compound Name(2Z,4E,6Z)-3,6,8-trimethyl-4-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)deca-2,4,6-triene
PubChem CID89263790
Molecular FormulaC21H36S
Molecular Weight320.59 g/mol
Exact Mass320.25
IUPAC Name(2Z,4E,6Z)-3,6,8-trimethyl-4-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)deca-2,4,6-triene
SMILESC/C=C(C)\C(=C/C(C)=C\C(C)CC)SC(=C(C)C)C(C)(C)C
InChIInChI=1S/C21H36S/c1-11-16(5)13-17(6)14-19(18(7)12-2)22-20(15(3)4)21(8,9)10/h12-14,16H,11H2,1-10H3/b17-13-,18-12-,19-14+
InChIKeyCXBKLRKLEGVKGM-NBWYAYPPSA-N
XLogP7.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.59
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6Z)-3,6,8-trimethyl-4-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)deca-2,4,6-triene?
The IUPAC name of (2Z,4E,6Z)-3,6,8-trimethyl-4-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)deca-2,4,6-triene (CID 89263790) is (2Z,4E,6Z)-3,6,8-trimethyl-4-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)deca-2,4,6-triene.
What is the SMILES notation for (2Z,4E,6Z)-3,6,8-trimethyl-4-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)deca-2,4,6-triene?
The canonical SMILES for (2Z,4E,6Z)-3,6,8-trimethyl-4-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)deca-2,4,6-triene is C/C=C(C)\C(=C/C(C)=C\C(C)CC)SC(=C(C)C)C(C)(C)C.
What is the InChIKey of (2Z,4E,6Z)-3,6,8-trimethyl-4-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)deca-2,4,6-triene?
The InChIKey is CXBKLRKLEGVKGM-NBWYAYPPSA-N. The full InChI is InChI=1S/C21H36S/c1-11-16(5)13-17(6)14-19(18(7)12-2)22-20(15(3)4)21(8,9)10/h12-14,16H,11H2,1-10H3/b17-13-,18-12-,19-14+.
What are the key properties of (2Z,4E,6Z)-3,6,8-trimethyl-4-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)deca-2,4,6-triene?
(2Z,4E,6Z)-3,6,8-trimethyl-4-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)deca-2,4,6-triene has a molecular weight of 320.59 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6Z)-3,6,8-trimethyl-4-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)deca-2,4,6-triene is sourced from PubChem (CID 89263790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).