[4,8-diethyl-4,8-dimethyl-9-(3-methylbuta-1,3-dien-2-ylsulfanyl)decan-2-yl] 2-methylprop-2-enoate

C25H44O2S — CID 155301859

IUPAC[4,8-diethyl-4,8-dimethyl-9-(3-methylbuta-1,3-dien-2-ylsulfanyl)decan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=C)SC(C)C(C)(CC)CCCC(C)(CC)CC(C)OC(=O)C(=C)C
InChIInChI=1S/C25H44O2S/c1-12-24(10,17-20(7)27-23(26)19(5)6)15-14-16-25(11,13-2)22(9)28-21(8)18(3)4/h20,22H,3,5,8,12-17H2,1-2,4,6-7,9-11H3
InChIKeyQBDSITRETCGGBZ-UHFFFAOYSA-N
MW408.69 g/mol
LogP8.10
Rot. Bonds14

About [4,8-diethyl-4,8-dimethyl-9-(3-methylbuta-1,3-dien-2-ylsulfanyl)decan-2-yl] 2-methylprop-2-enoate

[4,8-diethyl-4,8-dimethyl-9-(3-methylbuta-1,3-dien-2-ylsulfanyl)decan-2-yl] 2-methylprop-2-enoate (PubChem CID 155301859) has the molecular formula C25H44O2S and a molecular weight of 408.69 g/mol. Its IUPAC name is [4,8-diethyl-4,8-dimethyl-9-(3-methylbuta-1,3-dien-2-ylsulfanyl)decan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4,8-diethyl-4,8-dimethyl-9-(3-methylbuta-1,3-dien-2-ylsulfanyl)decan-2-yl] 2-methylprop-2-enoate
PubChem CID155301859
Molecular FormulaC25H44O2S
Molecular Weight408.69 g/mol
Exact Mass408.31
IUPAC Name[4,8-diethyl-4,8-dimethyl-9-(3-methylbuta-1,3-dien-2-ylsulfanyl)decan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=C)SC(C)C(C)(CC)CCCC(C)(CC)CC(C)OC(=O)C(=C)C
InChIInChI=1S/C25H44O2S/c1-12-24(10,17-20(7)27-23(26)19(5)6)15-14-16-25(11,13-2)22(9)28-21(8)18(3)4/h20,22H,3,5,8,12-17H2,1-2,4,6-7,9-11H3
InChIKeyQBDSITRETCGGBZ-UHFFFAOYSA-N
XLogP8.10
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 ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(5-ethyl-1-hydroxy-5-methylheptyl) 2-methylprop-2-enoate
CID 87399518
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
(4-hydroxy-4-phenylpentan-2-yl) 2-methylprop-2-enoate
CID 145165282
[7-methyl-7-(2-methylprop-2-enoyloxy)octan-2-yl] 2-methylprop-2-enoate
CID 22259481
1-(disulfanyl)propan-2-yl 2-methylprop-2-enoate
CID 174221047
1-(2-methylpentadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrobromide
CID 175075284
trihydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphanium
CID 154142538
1-[2-(2-methylprop-2-enoyloxy)propoxyperoxy]propan-2-yl 2-methylprop-2-enoate
CID 90187084
lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate
CID 122610801
1-butan-2-ylsulfanylethyl 2-methylprop-2-enoate
CID 175309883
[3-methyl-3-(methylamino)pentan-2-yl] 2-methylprop-2-enoate
CID 91213887
propan-2-yl 2-methylprop-2-enoate
CID 146421311

Frequently Asked Questions

What is the IUPAC name of [4,8-diethyl-4,8-dimethyl-9-(3-methylbuta-1,3-dien-2-ylsulfanyl)decan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [4,8-diethyl-4,8-dimethyl-9-(3-methylbuta-1,3-dien-2-ylsulfanyl)decan-2-yl] 2-methylprop-2-enoate (CID 155301859) is [4,8-diethyl-4,8-dimethyl-9-(3-methylbuta-1,3-dien-2-ylsulfanyl)decan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4,8-diethyl-4,8-dimethyl-9-(3-methylbuta-1,3-dien-2-ylsulfanyl)decan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4,8-diethyl-4,8-dimethyl-9-(3-methylbuta-1,3-dien-2-ylsulfanyl)decan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=C)SC(C)C(C)(CC)CCCC(C)(CC)CC(C)OC(=O)C(=C)C.
What is the InChIKey of [4,8-diethyl-4,8-dimethyl-9-(3-methylbuta-1,3-dien-2-ylsulfanyl)decan-2-yl] 2-methylprop-2-enoate?
The InChIKey is QBDSITRETCGGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O2S/c1-12-24(10,17-20(7)27-23(26)19(5)6)15-14-16-25(11,13-2)22(9)28-21(8)18(3)4/h20,22H,3,5,8,12-17H2,1-2,4,6-7,9-11H3.
What are the key properties of [4,8-diethyl-4,8-dimethyl-9-(3-methylbuta-1,3-dien-2-ylsulfanyl)decan-2-yl] 2-methylprop-2-enoate?
[4,8-diethyl-4,8-dimethyl-9-(3-methylbuta-1,3-dien-2-ylsulfanyl)decan-2-yl] 2-methylprop-2-enoate has a molecular weight of 408.69 g/mol, XLogP of 8.10, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8-diethyl-4,8-dimethyl-9-(3-methylbuta-1,3-dien-2-ylsulfanyl)decan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 155301859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).