4-dodecylsulfanyl-4-methylpentan-2-one;ethyl 2-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate

C49H87NO5S2 — CID 154942905

IUPAC4-dodecylsulfanyl-4-methylpentan-2-one;ethyl 2-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate
SMILESCCCCCCCCCCCCSC(C)(C)CC(C)=O.CCOC(=O)C(CSC(C)CC(=O)C1C(C)C=CCC1(C)C)NC(C)CC(=O)C1C(C)C=CCC1(C)C
InChIInChI=1S/C31H51NO4S.C18H36OS/c1-10-36-29(35)24(32-22(4)17-25(33)27-20(2)13-11-15-30(27,6)7)19-37-23(5)18-26(34)28-21(3)14-12-16-31(28,8)9;1-5-6-7-8-9-10-11-12-13-14-15-20-18(3,4)16-17(2)19/h11-14,20-24,27-28,32H,10,15-19H2,1-9H3;5-16H2,1-4H3
InChIKeyBEGOCBRGLMDVRQ-UHFFFAOYSA-N
MW834.37 g/mol
LogP12.81
Rot. Bonds27

About 4-dodecylsulfanyl-4-methylpentan-2-one;ethyl 2-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate

4-dodecylsulfanyl-4-methylpentan-2-one;ethyl 2-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate (PubChem CID 154942905) has the molecular formula C49H87NO5S2 and a molecular weight of 834.37 g/mol. Its IUPAC name is 4-dodecylsulfanyl-4-methylpentan-2-one;ethyl 2-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Name4-dodecylsulfanyl-4-methylpentan-2-one;ethyl 2-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate
PubChem CID154942905
Molecular FormulaC49H87NO5S2
Molecular Weight834.37 g/mol
Exact Mass833.60
IUPAC Name4-dodecylsulfanyl-4-methylpentan-2-one;ethyl 2-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate
SMILESCCCCCCCCCCCCSC(C)(C)CC(C)=O.CCOC(=O)C(CSC(C)CC(=O)C1C(C)C=CCC1(C)C)NC(C)CC(=O)C1C(C)C=CCC1(C)C
InChIInChI=1S/C31H51NO4S.C18H36OS/c1-10-36-29(35)24(32-22(4)17-25(33)27-20(2)13-11-15-30(27,6)7)19-37-23(5)18-26(34)28-21(3)14-12-16-31(28,8)9;1-5-6-7-8-9-10-11-12-13-14-15-20-18(3,4)16-17(2)19/h11-14,20-24,27-28,32H,10,15-19H2,1-9H3;5-16H2,1-4H3
InChIKeyBEGOCBRGLMDVRQ-UHFFFAOYSA-N
XLogP12.81
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.37
LogP ≤ 512.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-dodecylsulfanyl-4-methylpentan-2-one;ethyl 2-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

3-pentylselanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one
CID 156811843
3,4-dimethyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)hexane-1,5-dione
CID 118198184
ethyl 2-[[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]sulfanylpropanoate
CID 175536114
ethyl 2-[[4-oxo-4-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate
CID 175447072
ethyl 2-[(5,6,7-trimethyl-4-oxooct-5-en-2-yl)amino]-3-(5,6,7-trimethyl-4-oxooct-5-en-2-yl)sulfanylpropanoate
CID 87525115
ethyl 2-[[(E)-5,6,7-trimethyl-4-oxooct-5-en-2-yl]amino]-3-[(E)-5,6,7-trimethyl-4-oxooct-5-en-2-yl]sulfanylpropanoate
CID 173099432
4-butylsulfanyl-4-methylpentan-2-one
CID 3024239
tris[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] benzene-1,3,5-tricarboxylate
CID 69261130
ethyl (2R)-3-(heptyldisulfanyl)-2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate
CID 88602889
4-chloro-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one
CID 22887861
ethyl 3-octylsulfanylbutanoate
CID 101473802
ethyl 2-(heptan-2-ylamino)butanoate
CID 64668767

Frequently Asked Questions

What is the IUPAC name of 4-dodecylsulfanyl-4-methylpentan-2-one;ethyl 2-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate?
The IUPAC name of 4-dodecylsulfanyl-4-methylpentan-2-one;ethyl 2-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate (CID 154942905) is 4-dodecylsulfanyl-4-methylpentan-2-one;ethyl 2-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate.
What is the SMILES notation for 4-dodecylsulfanyl-4-methylpentan-2-one;ethyl 2-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate?
The canonical SMILES for 4-dodecylsulfanyl-4-methylpentan-2-one;ethyl 2-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate is CCCCCCCCCCCCSC(C)(C)CC(C)=O.CCOC(=O)C(CSC(C)CC(=O)C1C(C)C=CCC1(C)C)NC(C)CC(=O)C1C(C)C=CCC1(C)C.
What is the InChIKey of 4-dodecylsulfanyl-4-methylpentan-2-one;ethyl 2-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate?
The InChIKey is BEGOCBRGLMDVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51NO4S.C18H36OS/c1-10-36-29(35)24(32-22(4)17-25(33)27-20(2)13-11-15-30(27,6)7)19-37-23(5)18-26(34)28-21(3)14-12-16-31(28,8)9;1-5-6-7-8-9-10-11-12-13-14-15-20-18(3,4)16-17(2)19/h11-14,20-24,27-28,32H,10,15-19H2,1-9H3;5-16H2,1-4H3.
What are the key properties of 4-dodecylsulfanyl-4-methylpentan-2-one;ethyl 2-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate?
4-dodecylsulfanyl-4-methylpentan-2-one;ethyl 2-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate has a molecular weight of 834.37 g/mol, XLogP of 12.81, 27 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecylsulfanyl-4-methylpentan-2-one;ethyl 2-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate is sourced from PubChem (CID 154942905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).