2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethyl 4-oxopentanoate

C19H33NO7S — CID 142541914

IUPAC2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
SMILESCSC1CCC(NC(=O)OCCOCCOCCOC(=O)CCC(C)=O)CC1
InChIInChI=1S/C19H33NO7S/c1-15(21)3-8-18(22)26-13-11-24-9-10-25-12-14-27-19(23)20-16-4-6-17(28-2)7-5-16/h16-17H,3-14H2,1-2H3,(H,20,23)
InChIKeyFLUZYEJETFHCQR-UHFFFAOYSA-N
MW419.54 g/mol
LogP2.33
Rot. Bonds14

About 2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethyl 4-oxopentanoate

2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethyl 4-oxopentanoate (PubChem CID 142541914) has the molecular formula C19H33NO7S and a molecular weight of 419.54 g/mol. Its IUPAC name is 2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethyl 4-oxopentanoate.

Molecular Properties

Compound Name2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
PubChem CID142541914
Molecular FormulaC19H33NO7S
Molecular Weight419.54 g/mol
Exact Mass419.20
IUPAC Name2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
SMILESCSC1CCC(NC(=O)OCCOCCOCCOC(=O)CCC(C)=O)CC1
InChIInChI=1S/C19H33NO7S/c1-15(21)3-8-18(22)26-13-11-24-9-10-25-12-14-27-19(23)20-16-4-6-17(28-2)7-5-16/h16-17H,3-14H2,1-2H3,(H,20,23)
InChIKeyFLUZYEJETFHCQR-UHFFFAOYSA-N
XLogP2.33
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
CID 138468898
2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl N-(4-methylsulfanylcyclohexyl)carbamate
CID 142542009
2-[2-[2-[2-[2-[(4-ethylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-4-oxohexanoate
CID 142541832
2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl N-(4-ethylsulfanylcyclohexyl)carbamate
CID 142541904
2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[4-[(Z)-prop-1-enyl]sulfanylcyclohexyl]carbamate
CID 142541976
2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
CID 90396446
ethane;methane;2-[2-[2-[2-[2-(2-methylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-methoxypropanoate;molecular hydrogen;2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl N-(4-propan-2-ylsulfanylcyclohexyl)carbamate
CID 142542052
2-[4-(cyclopropylamino)-4-oxobutanoyl]oxyethyl 4-(cyclopropylamino)-4-oxobutanoate
CID 59002737
ethane;2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl N-(4-sulfanylcyclohexyl)carbamate
CID 142542042
2-ethoxyethyl 4-oxopentanoate
CID 22556205
2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethyl N-(4-propan-2-ylsulfanylcyclohexyl)carbamate
CID 142541949
2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]oxyethoxy]ethoxy]ethyl 4-oxopentanoate
CID 118135667

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethyl 4-oxopentanoate?
The IUPAC name of 2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethyl 4-oxopentanoate (CID 142541914) is 2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethyl 4-oxopentanoate.
What is the SMILES notation for 2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethyl 4-oxopentanoate?
The canonical SMILES for 2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethyl 4-oxopentanoate is CSC1CCC(NC(=O)OCCOCCOCCOC(=O)CCC(C)=O)CC1.
What is the InChIKey of 2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethyl 4-oxopentanoate?
The InChIKey is FLUZYEJETFHCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO7S/c1-15(21)3-8-18(22)26-13-11-24-9-10-25-12-14-27-19(23)20-16-4-6-17(28-2)7-5-16/h16-17H,3-14H2,1-2H3,(H,20,23).
What are the key properties of 2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethyl 4-oxopentanoate?
2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethyl 4-oxopentanoate has a molecular weight of 419.54 g/mol, XLogP of 2.33, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethyl 4-oxopentanoate is sourced from PubChem (CID 142541914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).