(3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl) acetate

C25H44O2S — CID 72727602

IUPAC(3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl) acetate
SMILESCC(=O)OC(C)(CCC=C(C)CCC=C(C)CCC=C(C)C)CCSC(C)C
InChIInChI=1S/C25H44O2S/c1-20(2)12-9-13-22(5)14-10-15-23(6)16-11-17-25(8,27-24(7)26)18-19-28-21(3)4/h12,14,16,21H,9-11,13,15,17-19H2,1-8H3
InChIKeyVXNRCKHRLUZCOA-UHFFFAOYSA-N
MW408.69 g/mol
LogP8.04
Rot. Bonds14

About (3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl) acetate

(3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl) acetate (PubChem CID 72727602) has the molecular formula C25H44O2S and a molecular weight of 408.69 g/mol. Its IUPAC name is (3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl) acetate.

Molecular Properties

Compound Name(3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl) acetate
PubChem CID72727602
Molecular FormulaC25H44O2S
Molecular Weight408.69 g/mol
Exact Mass408.31
IUPAC Name(3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl) acetate
SMILESCC(=O)OC(C)(CCC=C(C)CCC=C(C)CCC=C(C)C)CCSC(C)C
InChIInChI=1S/C25H44O2S/c1-20(2)12-9-13-22(5)14-10-15-23(6)16-11-17-25(8,27-24(7)26)18-19-28-21(3)4/h12,14,16,21H,9-11,13,15,17-19H2,1-8H3
InChIKeyVXNRCKHRLUZCOA-UHFFFAOYSA-N
XLogP8.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.69
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl) acetate with MolForge

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Launch Full Analysis

Related Compounds

[(6Z)-3,7,11-trimethyl-9-methylsulfanyldodeca-6,10-dienyl] acetate
CID 134882503
2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethyl acetate
CID 166441619
[(3R)-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-yl] acetate
CID 10901748
[(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
(3,7-Dimethyl-1-propan-2-ylsulfanyloct-6-en-3-yl) acetate
CID 14153384
[(3S,6E,10E)-3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl] acetate
CID 58630883
3,7-Dimethyloct-6-enyl 2-methyl-2-propylsulfanylpropanoate
CID 89362848
[(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
[2-(5-Acetyloxy-2,5,9-trimethyldec-8-en-2-yl)sulfanyl-2,5,9-trimethyldec-8-en-5-yl] acetate
CID 139744552
[2,4,4-Trimethyl-5-(2,2,4,4,6-pentamethylhept-6-enylsulfanyl)pentan-2-yl] acetate
CID 169613144

Frequently Asked Questions

What is the IUPAC name of (3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl) acetate?
The IUPAC name of (3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl) acetate (CID 72727602) is (3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl) acetate.
What is the SMILES notation for (3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl) acetate?
The canonical SMILES for (3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl) acetate is CC(=O)OC(C)(CCC=C(C)CCC=C(C)CCC=C(C)C)CCSC(C)C.
What is the InChIKey of (3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl) acetate?
The InChIKey is VXNRCKHRLUZCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O2S/c1-20(2)12-9-13-22(5)14-10-15-23(6)16-11-17-25(8,27-24(7)26)18-19-28-21(3)4/h12,14,16,21H,9-11,13,15,17-19H2,1-8H3.
What are the key properties of (3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl) acetate?
(3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl) acetate has a molecular weight of 408.69 g/mol, XLogP of 8.04, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl) acetate is sourced from PubChem (CID 72727602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).