ethyl 12-acetyloxy-2-carbamoyl-13,13-dimethylheptadecanoate

C24H45NO5 — CID 88825533

IUPACethyl 12-acetyloxy-2-carbamoyl-13,13-dimethylheptadecanoate
SMILESCCCCC(C)(C)C(CCCCCCCCCC(C(N)=O)C(=O)OCC)OC(C)=O
InChIInChI=1S/C24H45NO5/c1-6-8-18-24(4,5)21(30-19(3)26)17-15-13-11-9-10-12-14-16-20(22(25)27)23(28)29-7-2/h20-21H,6-18H2,1-5H3,(H2,25,27)
InChIKeyFJNNDYJONRKTHW-UHFFFAOYSA-N
MW427.63 g/mol
LogP5.31
Rot. Bonds18

About ethyl 12-acetyloxy-2-carbamoyl-13,13-dimethylheptadecanoate

ethyl 12-acetyloxy-2-carbamoyl-13,13-dimethylheptadecanoate (PubChem CID 88825533) has the molecular formula C24H45NO5 and a molecular weight of 427.63 g/mol. Its IUPAC name is ethyl 12-acetyloxy-2-carbamoyl-13,13-dimethylheptadecanoate.

Molecular Properties

Compound Nameethyl 12-acetyloxy-2-carbamoyl-13,13-dimethylheptadecanoate
PubChem CID88825533
Molecular FormulaC24H45NO5
Molecular Weight427.63 g/mol
Exact Mass427.33
IUPAC Nameethyl 12-acetyloxy-2-carbamoyl-13,13-dimethylheptadecanoate
SMILESCCCCC(C)(C)C(CCCCCCCCCC(C(N)=O)C(=O)OCC)OC(C)=O
InChIInChI=1S/C24H45NO5/c1-6-8-18-24(4,5)21(30-19(3)26)17-15-13-11-9-10-12-14-16-20(22(25)27)23(28)29-7-2/h20-21H,6-18H2,1-5H3,(H2,25,27)
InChIKeyFJNNDYJONRKTHW-UHFFFAOYSA-N
XLogP5.31
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-carbamoylhexanoate
CID 13444608
ethyl 2-acetyltridecanoate
CID 539486
2-carbamoylhexadecanoic acid
CID 172818471
tetraethyl dodecane-1,1,8,8-tetracarboxylate
CID 141426863
1,1,1-trimethoxydecan-2-yl acetate
CID 151973856
2-carbamoylheptanoic acid;hydrochloride
CID 175556394
(2,2,2-trifluoroacetyl) 2-carbamoyloctanoate
CID 174894605
2-(1-hydroxyethenyl)tetradecanamide
CID 141206460
2-butylpropanediamide
CID 2317243
ethane;ethyl 2-acetylhexanoate
CID 90770730
diethyl 2-octyl-3-oxobutanedioate
CID 13142865
ethyl 2-acetyl-8-methylnonanoate
CID 18370281

Frequently Asked Questions

What is the IUPAC name of ethyl 12-acetyloxy-2-carbamoyl-13,13-dimethylheptadecanoate?
The IUPAC name of ethyl 12-acetyloxy-2-carbamoyl-13,13-dimethylheptadecanoate (CID 88825533) is ethyl 12-acetyloxy-2-carbamoyl-13,13-dimethylheptadecanoate.
What is the SMILES notation for ethyl 12-acetyloxy-2-carbamoyl-13,13-dimethylheptadecanoate?
The canonical SMILES for ethyl 12-acetyloxy-2-carbamoyl-13,13-dimethylheptadecanoate is CCCCC(C)(C)C(CCCCCCCCCC(C(N)=O)C(=O)OCC)OC(C)=O.
What is the InChIKey of ethyl 12-acetyloxy-2-carbamoyl-13,13-dimethylheptadecanoate?
The InChIKey is FJNNDYJONRKTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO5/c1-6-8-18-24(4,5)21(30-19(3)26)17-15-13-11-9-10-12-14-16-20(22(25)27)23(28)29-7-2/h20-21H,6-18H2,1-5H3,(H2,25,27).
What are the key properties of ethyl 12-acetyloxy-2-carbamoyl-13,13-dimethylheptadecanoate?
ethyl 12-acetyloxy-2-carbamoyl-13,13-dimethylheptadecanoate has a molecular weight of 427.63 g/mol, XLogP of 5.31, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-acetyloxy-2-carbamoyl-13,13-dimethylheptadecanoate is sourced from PubChem (CID 88825533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).