ethyl 12-acetyloxy-8-carbamoyl-16-methylheptadecanoate

C23H43NO5 — CID 21401702

IUPACethyl 12-acetyloxy-8-carbamoyl-16-methylheptadecanoate
SMILESCCOC(=O)CCCCCCC(CCCC(CCCC(C)C)OC(C)=O)C(N)=O
InChIInChI=1S/C23H43NO5/c1-5-28-22(26)17-9-7-6-8-13-20(23(24)27)14-11-16-21(29-19(4)25)15-10-12-18(2)3/h18,20-21H,5-17H2,1-4H3,(H2,24,27)
InChIKeyMHLAROKSBHYKME-UHFFFAOYSA-N
MW413.60 g/mol
LogP4.92
Rot. Bonds18

About ethyl 12-acetyloxy-8-carbamoyl-16-methylheptadecanoate

ethyl 12-acetyloxy-8-carbamoyl-16-methylheptadecanoate (PubChem CID 21401702) has the molecular formula C23H43NO5 and a molecular weight of 413.60 g/mol. Its IUPAC name is ethyl 12-acetyloxy-8-carbamoyl-16-methylheptadecanoate.

Molecular Properties

Compound Nameethyl 12-acetyloxy-8-carbamoyl-16-methylheptadecanoate
PubChem CID21401702
Molecular FormulaC23H43NO5
Molecular Weight413.60 g/mol
Exact Mass413.31
IUPAC Nameethyl 12-acetyloxy-8-carbamoyl-16-methylheptadecanoate
SMILESCCOC(=O)CCCCCCC(CCCC(CCCC(C)C)OC(C)=O)C(N)=O
InChIInChI=1S/C23H43NO5/c1-5-28-22(26)17-9-7-6-8-13-20(23(24)27)14-11-16-21(29-19(4)25)15-10-12-18(2)3/h18,20-21H,5-17H2,1-4H3,(H2,24,27)
InChIKeyMHLAROKSBHYKME-UHFFFAOYSA-N
XLogP4.92
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 54.92
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

ethyl 17-methyloctadecanoate
CID 122524767
ethyl (5R)-5-acetyloxyundecanoate
CID 11173329
bismuthane;ethyl 6-methylheptanoate
CID 175540267
ethyl (6S)-6-acetyloxy-8-propoxyoctanoate
CID 141169874
3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
CID 166581991
3-(10-acetyloxyhexadecanoyloxy)propyl 14-acetyloxyicosanoate
CID 166582210
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077
ethyl 7-[4-acetyloxynonyl(cyano)amino]heptanoate
CID 71444712
7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate
CID 21317623
icosan-9-yl 8-methylnonanoate
CID 141252273
heptadecan-9-yl 9-methyldecanoate
CID 168796199
methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511

Frequently Asked Questions

What is the IUPAC name of ethyl 12-acetyloxy-8-carbamoyl-16-methylheptadecanoate?
The IUPAC name of ethyl 12-acetyloxy-8-carbamoyl-16-methylheptadecanoate (CID 21401702) is ethyl 12-acetyloxy-8-carbamoyl-16-methylheptadecanoate.
What is the SMILES notation for ethyl 12-acetyloxy-8-carbamoyl-16-methylheptadecanoate?
The canonical SMILES for ethyl 12-acetyloxy-8-carbamoyl-16-methylheptadecanoate is CCOC(=O)CCCCCCC(CCCC(CCCC(C)C)OC(C)=O)C(N)=O.
What is the InChIKey of ethyl 12-acetyloxy-8-carbamoyl-16-methylheptadecanoate?
The InChIKey is MHLAROKSBHYKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO5/c1-5-28-22(26)17-9-7-6-8-13-20(23(24)27)14-11-16-21(29-19(4)25)15-10-12-18(2)3/h18,20-21H,5-17H2,1-4H3,(H2,24,27).
What are the key properties of ethyl 12-acetyloxy-8-carbamoyl-16-methylheptadecanoate?
ethyl 12-acetyloxy-8-carbamoyl-16-methylheptadecanoate has a molecular weight of 413.60 g/mol, XLogP of 4.92, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-acetyloxy-8-carbamoyl-16-methylheptadecanoate is sourced from PubChem (CID 21401702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).