[2-(5-acetyloxy-2,5,9-trimethyldec-8-en-2-yl)sulfanyl-2,5,9-trimethyldec-8-en-5-yl] acetate

C30H54O4S — CID 139744552

IUPAC[2-(5-acetyloxy-2,5,9-trimethyldec-8-en-2-yl)sulfanyl-2,5,9-trimethyldec-8-en-5-yl] acetate
SMILESCC(=O)OC(C)(CCC=C(C)C)CCC(C)(C)SC(C)(C)CCC(C)(CCC=C(C)C)OC(C)=O
InChIInChI=1S/C30H54O4S/c1-23(2)15-13-17-29(11,33-25(5)31)21-19-27(7,8)35-28(9,10)20-22-30(12,34-26(6)32)18-14-16-24(3)4/h15-16H,13-14,17-22H2,1-12H3
InChIKeyHIFKLSYTDJANIJ-UHFFFAOYSA-N
MW510.83 g/mol
LogP8.97
Rot. Bonds16

About [2-(5-acetyloxy-2,5,9-trimethyldec-8-en-2-yl)sulfanyl-2,5,9-trimethyldec-8-en-5-yl] acetate

[2-(5-acetyloxy-2,5,9-trimethyldec-8-en-2-yl)sulfanyl-2,5,9-trimethyldec-8-en-5-yl] acetate (PubChem CID 139744552) has the molecular formula C30H54O4S and a molecular weight of 510.83 g/mol. Its IUPAC name is [2-(5-acetyloxy-2,5,9-trimethyldec-8-en-2-yl)sulfanyl-2,5,9-trimethyldec-8-en-5-yl] acetate.

Molecular Properties

Compound Name[2-(5-acetyloxy-2,5,9-trimethyldec-8-en-2-yl)sulfanyl-2,5,9-trimethyldec-8-en-5-yl] acetate
PubChem CID139744552
Molecular FormulaC30H54O4S
Molecular Weight510.83 g/mol
Exact Mass510.37
IUPAC Name[2-(5-acetyloxy-2,5,9-trimethyldec-8-en-2-yl)sulfanyl-2,5,9-trimethyldec-8-en-5-yl] acetate
SMILESCC(=O)OC(C)(CCC=C(C)C)CCC(C)(C)SC(C)(C)CCC(C)(CCC=C(C)C)OC(C)=O
InChIInChI=1S/C30H54O4S/c1-23(2)15-13-17-29(11,33-25(5)31)21-19-27(7,8)35-28(9,10)20-22-30(12,34-26(6)32)18-14-16-24(3)4/h15-16H,13-14,17-22H2,1-12H3
InChIKeyHIFKLSYTDJANIJ-UHFFFAOYSA-N
XLogP8.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.83
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(5-acetyloxy-2,5,9-trimethyldec-8-en-2-yl)sulfanyl-2,5,9-trimethyldec-8-en-5-yl] acetate with MolForge

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Related Compounds

[(6E,10E)-3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl] acetate
CID 14153374
[(3R,6E,10E)-3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl] acetate
CID 14153375
[(3S,6E,10E)-3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl] acetate
CID 58630883
(3,7,11,15-Tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl) acetate
CID 72727602
[(3R)-3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl] acetate
CID 91206466
[(5R)-2-[(5R)-5-acetyloxy-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-2-yl]sulfanyl-2,5,9,13,17-pentamethyloctadeca-8,12,16-trien-5-yl] acetate
CID 139661161

Frequently Asked Questions

What is the IUPAC name of [2-(5-acetyloxy-2,5,9-trimethyldec-8-en-2-yl)sulfanyl-2,5,9-trimethyldec-8-en-5-yl] acetate?
The IUPAC name of [2-(5-acetyloxy-2,5,9-trimethyldec-8-en-2-yl)sulfanyl-2,5,9-trimethyldec-8-en-5-yl] acetate (CID 139744552) is [2-(5-acetyloxy-2,5,9-trimethyldec-8-en-2-yl)sulfanyl-2,5,9-trimethyldec-8-en-5-yl] acetate.
What is the SMILES notation for [2-(5-acetyloxy-2,5,9-trimethyldec-8-en-2-yl)sulfanyl-2,5,9-trimethyldec-8-en-5-yl] acetate?
The canonical SMILES for [2-(5-acetyloxy-2,5,9-trimethyldec-8-en-2-yl)sulfanyl-2,5,9-trimethyldec-8-en-5-yl] acetate is CC(=O)OC(C)(CCC=C(C)C)CCC(C)(C)SC(C)(C)CCC(C)(CCC=C(C)C)OC(C)=O.
What is the InChIKey of [2-(5-acetyloxy-2,5,9-trimethyldec-8-en-2-yl)sulfanyl-2,5,9-trimethyldec-8-en-5-yl] acetate?
The InChIKey is HIFKLSYTDJANIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O4S/c1-23(2)15-13-17-29(11,33-25(5)31)21-19-27(7,8)35-28(9,10)20-22-30(12,34-26(6)32)18-14-16-24(3)4/h15-16H,13-14,17-22H2,1-12H3.
What are the key properties of [2-(5-acetyloxy-2,5,9-trimethyldec-8-en-2-yl)sulfanyl-2,5,9-trimethyldec-8-en-5-yl] acetate?
[2-(5-acetyloxy-2,5,9-trimethyldec-8-en-2-yl)sulfanyl-2,5,9-trimethyldec-8-en-5-yl] acetate has a molecular weight of 510.83 g/mol, XLogP of 8.97, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-acetyloxy-2,5,9-trimethyldec-8-en-2-yl)sulfanyl-2,5,9-trimethyldec-8-en-5-yl] acetate is sourced from PubChem (CID 139744552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).