2,6-bis(dodecylsulfanylmethyl)-7-(4-dodecylsulfanyl-2-oxobutoxy)-7-oxoheptanoic acid

C49H94O5S3 — CID 159829298

IUPAC2,6-bis(dodecylsulfanylmethyl)-7-(4-dodecylsulfanyl-2-oxobutoxy)-7-oxoheptanoic acid
SMILESCCCCCCCCCCCCSCCC(=O)COC(=O)C(CCCC(CSCCCCCCCCCCCC)C(=O)O)CSCCCCCCCCCCCC
InChIInChI=1S/C49H94O5S3/c1-4-7-10-13-16-19-22-25-28-31-38-55-41-37-47(50)42-54-49(53)46(44-57-40-33-30-27-24-21-18-15-12-9-6-3)36-34-35-45(48(51)52)43-56-39-32-29-26-23-20-17-14-11-8-5-2/h45-46H,4-44H2,1-3H3,(H,51,52)
InChIKeyNNGHBOMBBGCVED-UHFFFAOYSA-N
MW859.49 g/mol
LogP15.94
Rot. Bonds48

About 2,6-bis(dodecylsulfanylmethyl)-7-(4-dodecylsulfanyl-2-oxobutoxy)-7-oxoheptanoic acid

2,6-bis(dodecylsulfanylmethyl)-7-(4-dodecylsulfanyl-2-oxobutoxy)-7-oxoheptanoic acid (PubChem CID 159829298) has the molecular formula C49H94O5S3 and a molecular weight of 859.49 g/mol. Its IUPAC name is 2,6-bis(dodecylsulfanylmethyl)-7-(4-dodecylsulfanyl-2-oxobutoxy)-7-oxoheptanoic acid.

Molecular Properties

Compound Name2,6-bis(dodecylsulfanylmethyl)-7-(4-dodecylsulfanyl-2-oxobutoxy)-7-oxoheptanoic acid
PubChem CID159829298
Molecular FormulaC49H94O5S3
Molecular Weight859.49 g/mol
Exact Mass858.63
IUPAC Name2,6-bis(dodecylsulfanylmethyl)-7-(4-dodecylsulfanyl-2-oxobutoxy)-7-oxoheptanoic acid
SMILESCCCCCCCCCCCCSCCC(=O)COC(=O)C(CCCC(CSCCCCCCCCCCCC)C(=O)O)CSCCCCCCCCCCCC
InChIInChI=1S/C49H94O5S3/c1-4-7-10-13-16-19-22-25-28-31-38-55-41-37-47(50)42-54-49(53)46(44-57-40-33-30-27-24-21-18-15-12-9-6-3)36-34-35-45(48(51)52)43-56-39-32-29-26-23-20-17-14-11-8-5-2/h45-46H,4-44H2,1-3H3,(H,51,52)
InChIKeyNNGHBOMBBGCVED-UHFFFAOYSA-N
XLogP15.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.49
LogP ≤ 515.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,6-bis(dodecylsulfanylmethyl)-7-(4-dodecylsulfanyl-2-oxobutoxy)-7-oxoheptanoic acid with MolForge

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Related Compounds

2-(hexylsulfanylmethyl)butanoic acid
CID 87537199
2-(2-carboxyicosylsulfanylmethyl)icosanoic acid
CID 87970994
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
dioctadecyl 2-(octadecylsulfanylmethyl)butanedioate
CID 154158253
didodecyl 2-(dodecylsulfanylmethyl)butanedioate
CID 154108152
2-(2-hexyldecanoyloxy)acetic acid
CID 11659661
11-octoxycarbonylheptadecanoic acid
CID 22496673
(2S)-2-amino-5-oxo-5-(2-oxoheptadecoxy)pentanoic acid
CID 174972982
2,4-bis(tetradecylsulfanyl)butanoic acid;butanoic acid
CID 88835725
2,4-bis(dodecylsulfanyl)butanoic acid;butanoic acid
CID 88836050
6-octadecylsulfanylhexanoic acid
CID 21260175
2-(pentylsulfanylmethyl)-4-phenoxybutanoic acid
CID 70388290

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(dodecylsulfanylmethyl)-7-(4-dodecylsulfanyl-2-oxobutoxy)-7-oxoheptanoic acid?
The IUPAC name of 2,6-bis(dodecylsulfanylmethyl)-7-(4-dodecylsulfanyl-2-oxobutoxy)-7-oxoheptanoic acid (CID 159829298) is 2,6-bis(dodecylsulfanylmethyl)-7-(4-dodecylsulfanyl-2-oxobutoxy)-7-oxoheptanoic acid.
What is the SMILES notation for 2,6-bis(dodecylsulfanylmethyl)-7-(4-dodecylsulfanyl-2-oxobutoxy)-7-oxoheptanoic acid?
The canonical SMILES for 2,6-bis(dodecylsulfanylmethyl)-7-(4-dodecylsulfanyl-2-oxobutoxy)-7-oxoheptanoic acid is CCCCCCCCCCCCSCCC(=O)COC(=O)C(CCCC(CSCCCCCCCCCCCC)C(=O)O)CSCCCCCCCCCCCC.
What is the InChIKey of 2,6-bis(dodecylsulfanylmethyl)-7-(4-dodecylsulfanyl-2-oxobutoxy)-7-oxoheptanoic acid?
The InChIKey is NNGHBOMBBGCVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H94O5S3/c1-4-7-10-13-16-19-22-25-28-31-38-55-41-37-47(50)42-54-49(53)46(44-57-40-33-30-27-24-21-18-15-12-9-6-3)36-34-35-45(48(51)52)43-56-39-32-29-26-23-20-17-14-11-8-5-2/h45-46H,4-44H2,1-3H3,(H,51,52).
What are the key properties of 2,6-bis(dodecylsulfanylmethyl)-7-(4-dodecylsulfanyl-2-oxobutoxy)-7-oxoheptanoic acid?
2,6-bis(dodecylsulfanylmethyl)-7-(4-dodecylsulfanyl-2-oxobutoxy)-7-oxoheptanoic acid has a molecular weight of 859.49 g/mol, XLogP of 15.94, 48 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(dodecylsulfanylmethyl)-7-(4-dodecylsulfanyl-2-oxobutoxy)-7-oxoheptanoic acid is sourced from PubChem (CID 159829298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).