[(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate

C19H26O2S — CID 11758966

IUPAC[(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate
SMILESCC(=O)OC(/C=C(\C)CCC=C(C)C)CSc1ccccc1
InChIInChI=1S/C19H26O2S/c1-15(2)9-8-10-16(3)13-18(21-17(4)20)14-22-19-11-6-5-7-12-19/h5-7,9,11-13,18H,8,10,14H2,1-4H3/b16-13+
InChIKeyDTTZYLROSUIGGA-DTQAZKPQSA-N
MW318.48 g/mol
LogP5.40
Rot. Bonds8

About [(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate

[(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate (PubChem CID 11758966) has the molecular formula C19H26O2S and a molecular weight of 318.48 g/mol. Its IUPAC name is [(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate.

Molecular Properties

Compound Name[(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate
PubChem CID11758966
Molecular FormulaC19H26O2S
Molecular Weight318.48 g/mol
Exact Mass318.17
IUPAC Name[(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate
SMILESCC(=O)OC(/C=C(\C)CCC=C(C)C)CSc1ccccc1
InChIInChI=1S/C19H26O2S/c1-15(2)9-8-10-16(3)13-18(21-17(4)20)14-22-19-11-6-5-7-12-19/h5-7,9,11-13,18H,8,10,14H2,1-4H3/b16-13+
InChIKeyDTTZYLROSUIGGA-DTQAZKPQSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
CID 54446196
[(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 15212203
S-phenyl 3,7-dimethylocta-2,6-dienethioate
CID 71317744
[(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-yl] (2S)-2-methoxy-2-phenylacetate
CID 11058683
S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate
CID 10540304
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]oxymethylbenzene
CID 70359002
(3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate
CID 57137605
[(3R,4E)-5,9-dimethyldeca-4,8-dien-3-yl] pyridine-2-carboxylate
CID 71663754
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate
CID 89466477
[(2E)-3,7-dimethyl-1-phenoxyocta-2,6-dienoxy]benzene
CID 70357331
[5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene
CID 69118499
benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol
CID 67892441

Frequently Asked Questions

What is the IUPAC name of [(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate?
The IUPAC name of [(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate (CID 11758966) is [(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate.
What is the SMILES notation for [(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate?
The canonical SMILES for [(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate is CC(=O)OC(/C=C(\C)CCC=C(C)C)CSc1ccccc1.
What is the InChIKey of [(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate?
The InChIKey is DTTZYLROSUIGGA-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H26O2S/c1-15(2)9-8-10-16(3)13-18(21-17(4)20)14-22-19-11-6-5-7-12-19/h5-7,9,11-13,18H,8,10,14H2,1-4H3/b16-13+.
What are the key properties of [(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate?
[(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate has a molecular weight of 318.48 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate is sourced from PubChem (CID 11758966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).