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

C21H37NO8S — CID 138468898

IUPAC2-[2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
SMILESCSC1CCC(NC(=O)OCCOCCOCCOCCOC(=O)CCC(C)=O)CC1
InChIInChI=1S/C21H37NO8S/c1-17(23)3-8-20(24)29-15-13-27-11-9-26-10-12-28-14-16-30-21(25)22-18-4-6-19(31-2)7-5-18/h18-19H,3-16H2,1-2H3,(H,22,25)
InChIKeyNRUDMCZMRKOKSP-UHFFFAOYSA-N
MW463.59 g/mol
LogP2.35
Rot. Bonds17

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

2-[2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate (PubChem CID 138468898) has the molecular formula C21H37NO8S and a molecular weight of 463.59 g/mol. Its IUPAC name is 2-[2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate.

Molecular Properties

Compound Name2-[2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
PubChem CID138468898
Molecular FormulaC21H37NO8S
Molecular Weight463.59 g/mol
Exact Mass463.22
IUPAC Name2-[2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
SMILESCSC1CCC(NC(=O)OCCOCCOCCOCCOC(=O)CCC(C)=O)CC1
InChIInChI=1S/C21H37NO8S/c1-17(23)3-8-20(24)29-15-13-27-11-9-26-10-12-28-14-16-30-21(25)22-18-4-6-19(31-2)7-5-18/h18-19H,3-16H2,1-2H3,(H,22,25)
InChIKeyNRUDMCZMRKOKSP-UHFFFAOYSA-N
XLogP2.35
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
CID 142541914
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-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate?
The IUPAC name of 2-[2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate (CID 138468898) is 2-[2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate.
What is the SMILES notation for 2-[2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate?
The canonical SMILES for 2-[2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate is CSC1CCC(NC(=O)OCCOCCOCCOCCOC(=O)CCC(C)=O)CC1.
What is the InChIKey of 2-[2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate?
The InChIKey is NRUDMCZMRKOKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO8S/c1-17(23)3-8-20(24)29-15-13-27-11-9-26-10-12-28-14-16-30-21(25)22-18-4-6-19(31-2)7-5-18/h18-19H,3-16H2,1-2H3,(H,22,25).
What are the key properties of 2-[2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate?
2-[2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate has a molecular weight of 463.59 g/mol, XLogP of 2.35, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate is sourced from PubChem (CID 138468898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).