methyl 2-(cyclohexylcarbamoyloxymethyl)-4-oxotridecanoate

C22H39NO5 — CID 123790209

IUPACmethyl 2-(cyclohexylcarbamoyloxymethyl)-4-oxotridecanoate
SMILESCCCCCCCCCC(=O)CC(COC(=O)NC1CCCCC1)C(=O)OC
InChIInChI=1S/C22H39NO5/c1-3-4-5-6-7-8-12-15-20(24)16-18(21(25)27-2)17-28-22(26)23-19-13-10-9-11-14-19/h18-19H,3-17H2,1-2H3,(H,23,26)
InChIKeyBXRHQNHFMSCGGZ-UHFFFAOYSA-N
MW397.56 g/mol
LogP4.93
Rot. Bonds14

About methyl 2-(cyclohexylcarbamoyloxymethyl)-4-oxotridecanoate

methyl 2-(cyclohexylcarbamoyloxymethyl)-4-oxotridecanoate (PubChem CID 123790209) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is methyl 2-(cyclohexylcarbamoyloxymethyl)-4-oxotridecanoate.

Molecular Properties

Compound Namemethyl 2-(cyclohexylcarbamoyloxymethyl)-4-oxotridecanoate
PubChem CID123790209
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Namemethyl 2-(cyclohexylcarbamoyloxymethyl)-4-oxotridecanoate
SMILESCCCCCCCCCC(=O)CC(COC(=O)NC1CCCCC1)C(=O)OC
InChIInChI=1S/C22H39NO5/c1-3-4-5-6-7-8-12-15-20(24)16-18(21(25)27-2)17-28-22(26)23-19-13-10-9-11-14-19/h18-19H,3-17H2,1-2H3,(H,23,26)
InChIKeyBXRHQNHFMSCGGZ-UHFFFAOYSA-N
XLogP4.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octadecyl N-cyclohexylcarbamate
CID 70449091
octyl N-cyclohexylcarbamate
CID 141434119
methyl 4-oxo-2-propyltridecanoate
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N-cyclohexyltetradecanamide
CID 10244853
N-cycloheptylnonanamide
CID 5045141
N-cyclohexyl-2,3-dimethyltridec-2-enamide
CID 57248492
N-cyclobutylhexadecanamide
CID 67041463
N-cyclobutylicosanamide
CID 10384249
(2S)-2-amino-N-cycloheptylhexanamide
CID 103830902
methyl 2-(cyclopentylamino)nonanoate
CID 54894298
(E)-N-cyclohexyloctadec-9-enamide
CID 10948482
N-(cyclohexylcarbamothioyl)octanamide
CID 4958923

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexylcarbamoyloxymethyl)-4-oxotridecanoate?
The IUPAC name of methyl 2-(cyclohexylcarbamoyloxymethyl)-4-oxotridecanoate (CID 123790209) is methyl 2-(cyclohexylcarbamoyloxymethyl)-4-oxotridecanoate.
What is the SMILES notation for methyl 2-(cyclohexylcarbamoyloxymethyl)-4-oxotridecanoate?
The canonical SMILES for methyl 2-(cyclohexylcarbamoyloxymethyl)-4-oxotridecanoate is CCCCCCCCCC(=O)CC(COC(=O)NC1CCCCC1)C(=O)OC.
What is the InChIKey of methyl 2-(cyclohexylcarbamoyloxymethyl)-4-oxotridecanoate?
The InChIKey is BXRHQNHFMSCGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO5/c1-3-4-5-6-7-8-12-15-20(24)16-18(21(25)27-2)17-28-22(26)23-19-13-10-9-11-14-19/h18-19H,3-17H2,1-2H3,(H,23,26).
What are the key properties of methyl 2-(cyclohexylcarbamoyloxymethyl)-4-oxotridecanoate?
methyl 2-(cyclohexylcarbamoyloxymethyl)-4-oxotridecanoate has a molecular weight of 397.56 g/mol, XLogP of 4.93, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexylcarbamoyloxymethyl)-4-oxotridecanoate is sourced from PubChem (CID 123790209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).