ethyl acetate;ethyl 3-hydroxypropanoate;decakis(ethyl octanoate)

C145H290O43 — CID 173095947

IUPACethyl acetate;ethyl 3-hydroxypropanoate;decakis(ethyl octanoate)
SMILESCCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCOC(=O)CCO.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O
InChIInChI=1S/10C10H20O2.C5H10O3.10C4H8O2/c10*1-3-5-6-7-8-9-10(11)12-4-2;1-2-8-5(7)3-4-6;10*1-3-6-4(2)5/h10*3-9H2,1-2H3;6H,2-4H2,1H3;10*3H2,1-2H3
InChIKeyVCZZHMWOFBBSJU-UHFFFAOYSA-N
MW2721.87 g/mol
LogP34.73
Rot. Bonds83

About ethyl acetate;ethyl 3-hydroxypropanoate;decakis(ethyl octanoate)

ethyl acetate;ethyl 3-hydroxypropanoate;decakis(ethyl octanoate) (PubChem CID 173095947) has the molecular formula C145H290O43 and a molecular weight of 2721.87 g/mol. Its IUPAC name is ethyl acetate;ethyl 3-hydroxypropanoate;decakis(ethyl octanoate).

Molecular Properties

Compound Nameethyl acetate;ethyl 3-hydroxypropanoate;decakis(ethyl octanoate)
PubChem CID173095947
Molecular FormulaC145H290O43
Molecular Weight2721.87 g/mol
Exact Mass2720.05
IUPAC Nameethyl acetate;ethyl 3-hydroxypropanoate;decakis(ethyl octanoate)
SMILESCCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCOC(=O)CCO.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O
InChIInChI=1S/10C10H20O2.C5H10O3.10C4H8O2/c10*1-3-5-6-7-8-9-10(11)12-4-2;1-2-8-5(7)3-4-6;10*1-3-6-4(2)5/h10*3-9H2,1-2H3;6H,2-4H2,1H3;10*3H2,1-2H3
InChIKeyVCZZHMWOFBBSJU-UHFFFAOYSA-N
XLogP34.73
TPSA572.53 Ų
H-Bond Donors1
H-Bond Acceptors43
Rotatable Bonds83
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002721.87
LogP ≤ 534.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl acetate;ethyl 3-hydroxypropanoate;hexane
CID 173066661
ethyl 3-hydroxypropanoate;heptane
CID 18415145
(ethyl 3-hydroxypropanoate);hexane
CID 173284299
ethyl octadecanoate;octadecan-1-ol
CID 167711547
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
acetic acid;ethyl octanoate
CID 173135916
ethyl decanoate;methanol
CID 161391102
butyl hexanoate;ethyl acetate
CID 160874959
dichloromethane;ethyl acetate;ethyl 3-hydroxypropanoate
CID 87397368

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;ethyl 3-hydroxypropanoate;decakis(ethyl octanoate)?
The IUPAC name of ethyl acetate;ethyl 3-hydroxypropanoate;decakis(ethyl octanoate) (CID 173095947) is ethyl acetate;ethyl 3-hydroxypropanoate;decakis(ethyl octanoate).
What is the SMILES notation for ethyl acetate;ethyl 3-hydroxypropanoate;decakis(ethyl octanoate)?
The canonical SMILES for ethyl acetate;ethyl 3-hydroxypropanoate;decakis(ethyl octanoate) is CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCOC(=O)CCO.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.
What is the InChIKey of ethyl acetate;ethyl 3-hydroxypropanoate;decakis(ethyl octanoate)?
The InChIKey is VCZZHMWOFBBSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/10C10H20O2.C5H10O3.10C4H8O2/c10*1-3-5-6-7-8-9-10(11)12-4-2;1-2-8-5(7)3-4-6;10*1-3-6-4(2)5/h10*3-9H2,1-2H3;6H,2-4H2,1H3;10*3H2,1-2H3.
What are the key properties of ethyl acetate;ethyl 3-hydroxypropanoate;decakis(ethyl octanoate)?
ethyl acetate;ethyl 3-hydroxypropanoate;decakis(ethyl octanoate) has a molecular weight of 2721.87 g/mol, XLogP of 34.73, 83 rotatable bonds, 1 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;ethyl 3-hydroxypropanoate;decakis(ethyl octanoate) is sourced from PubChem (CID 173095947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).