2-[2-[2-[2-[2-[(4-ethylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-4-oxohexanoate

C26H47NO9S — CID 142541832

IUPAC2-[2-[2-[2-[2-[(4-ethylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-4-oxohexanoate
SMILESCCSC1CCC(NC(=O)OCCOCCOCCOCCOCCOC(=O)CCC(=O)C(C)C)CC1
InChIInChI=1S/C26H47NO9S/c1-4-37-23-7-5-22(6-8-23)27-26(30)36-20-18-34-16-14-32-12-11-31-13-15-33-17-19-35-25(29)10-9-24(28)21(2)3/h21-23H,4-20H2,1-3H3,(H,27,30)
InChIKeyNFRVFQPTJPYJBR-UHFFFAOYSA-N
MW549.73 g/mol
LogP3.39
Rot. Bonds22

About 2-[2-[2-[2-[2-[(4-ethylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-4-oxohexanoate

2-[2-[2-[2-[2-[(4-ethylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-4-oxohexanoate (PubChem CID 142541832) has the molecular formula C26H47NO9S and a molecular weight of 549.73 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[(4-ethylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-4-oxohexanoate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[(4-ethylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-4-oxohexanoate
PubChem CID142541832
Molecular FormulaC26H47NO9S
Molecular Weight549.73 g/mol
Exact Mass549.30
IUPAC Name2-[2-[2-[2-[2-[(4-ethylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-4-oxohexanoate
SMILESCCSC1CCC(NC(=O)OCCOCCOCCOCCOCCOC(=O)CCC(=O)C(C)C)CC1
InChIInChI=1S/C26H47NO9S/c1-4-37-23-7-5-22(6-8-23)27-26(30)36-20-18-34-16-14-32-12-11-31-13-15-33-17-19-35-25(29)10-9-24(28)21(2)3/h21-23H,4-20H2,1-3H3,(H,27,30)
InChIKeyNFRVFQPTJPYJBR-UHFFFAOYSA-N
XLogP3.39
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.73
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[2-[(4-methylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
CID 138468898
2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl N-(4-ethylsulfanylcyclohexyl)carbamate
CID 142541904
2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethyl N-(4-propan-2-ylsulfanylcyclohexyl)carbamate
CID 142541949
2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl N-(4-methylsulfanylcyclohexyl)carbamate
CID 142542009
2-[2-[2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyethoxy]ethoxy]ethyl 5-methyl-4-oxohexanoate
CID 135302835
ethane;2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl N-(4-sulfanylcyclohexyl)carbamate
CID 142542042
2-(2-propoxyethoxy)ethyl 4-methyl-3-oxopentanoate
CID 141473312
2-[4-(cyclopropylamino)-4-oxobutanoyl]oxyethyl 4-(cyclopropylamino)-4-oxobutanoate
CID 59002737
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-amino-N-(3-ethylsulfanylcyclopentyl)propanamide
CID 103797921
2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[4-[(Z)-prop-1-enyl]sulfanylcyclohexyl]carbamate
CID 142541976

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[(4-ethylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-4-oxohexanoate?
The IUPAC name of 2-[2-[2-[2-[2-[(4-ethylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-4-oxohexanoate (CID 142541832) is 2-[2-[2-[2-[2-[(4-ethylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-4-oxohexanoate.
What is the SMILES notation for 2-[2-[2-[2-[2-[(4-ethylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-4-oxohexanoate?
The canonical SMILES for 2-[2-[2-[2-[2-[(4-ethylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-4-oxohexanoate is CCSC1CCC(NC(=O)OCCOCCOCCOCCOCCOC(=O)CCC(=O)C(C)C)CC1.
What is the InChIKey of 2-[2-[2-[2-[2-[(4-ethylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-4-oxohexanoate?
The InChIKey is NFRVFQPTJPYJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO9S/c1-4-37-23-7-5-22(6-8-23)27-26(30)36-20-18-34-16-14-32-12-11-31-13-15-33-17-19-35-25(29)10-9-24(28)21(2)3/h21-23H,4-20H2,1-3H3,(H,27,30).
What are the key properties of 2-[2-[2-[2-[2-[(4-ethylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-4-oxohexanoate?
2-[2-[2-[2-[2-[(4-ethylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-4-oxohexanoate has a molecular weight of 549.73 g/mol, XLogP of 3.39, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[(4-ethylsulfanylcyclohexyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-4-oxohexanoate is sourced from PubChem (CID 142541832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).