2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]sulfinylethyl acetate

C12H18O3S — CID 89133077

IUPAC2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]sulfinylethyl acetate
SMILESC=C/C=C(C)\C=C/CS(=O)CCOC(C)=O
InChIInChI=1S/C12H18O3S/c1-4-6-11(2)7-5-9-16(14)10-8-15-12(3)13/h4-7H,1,8-10H2,2-3H3/b7-5-,11-6-
InChIKeyWEHKINUBDWTZNW-JMPJYAQRSA-N
MW242.34 g/mol
LogP1.99
Rot. Bonds7

About 2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]sulfinylethyl acetate

2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]sulfinylethyl acetate (PubChem CID 89133077) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]sulfinylethyl acetate.

Molecular Properties

Compound Name2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]sulfinylethyl acetate
PubChem CID89133077
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]sulfinylethyl acetate
SMILESC=C/C=C(C)\C=C/CS(=O)CCOC(C)=O
InChIInChI=1S/C12H18O3S/c1-4-6-11(2)7-5-9-16(14)10-8-15-12(3)13/h4-7H,1,8-10H2,2-3H3/b7-5-,11-6-
InChIKeyWEHKINUBDWTZNW-JMPJYAQRSA-N
XLogP1.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]sulfinylethyl acetate?
The IUPAC name of 2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]sulfinylethyl acetate (CID 89133077) is 2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]sulfinylethyl acetate.
What is the SMILES notation for 2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]sulfinylethyl acetate?
The canonical SMILES for 2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]sulfinylethyl acetate is C=C/C=C(C)\C=C/CS(=O)CCOC(C)=O.
What is the InChIKey of 2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]sulfinylethyl acetate?
The InChIKey is WEHKINUBDWTZNW-JMPJYAQRSA-N. The full InChI is InChI=1S/C12H18O3S/c1-4-6-11(2)7-5-9-16(14)10-8-15-12(3)13/h4-7H,1,8-10H2,2-3H3/b7-5-,11-6-.
What are the key properties of 2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]sulfinylethyl acetate?
2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]sulfinylethyl acetate has a molecular weight of 242.34 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]sulfinylethyl acetate is sourced from PubChem (CID 89133077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).