ethyl acetate;ethyl 3-hydroxypropanoate;hexane

C19H40O7 — CID 173066661

IUPACethyl acetate;ethyl 3-hydroxypropanoate;hexane
SMILESCCCCCC.CCOC(=O)CCO.CCOC(C)=O.CCOC(C)=O
InChIInChI=1S/C6H14.C5H10O3.2C4H8O2/c1-3-5-6-4-2;1-2-8-5(7)3-4-6;2*1-3-6-4(2)5/h3-6H2,1-2H3;6H,2-4H2,1H3;2*3H2,1-2H3
InChIKeyRGUBTAJIGAYXOA-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.66
Rot. Bonds8

About ethyl acetate;ethyl 3-hydroxypropanoate;hexane

ethyl acetate;ethyl 3-hydroxypropanoate;hexane (PubChem CID 173066661) has the molecular formula C19H40O7 and a molecular weight of 380.52 g/mol. Its IUPAC name is ethyl acetate;ethyl 3-hydroxypropanoate;hexane.

Molecular Properties

Compound Nameethyl acetate;ethyl 3-hydroxypropanoate;hexane
PubChem CID173066661
Molecular FormulaC19H40O7
Molecular Weight380.52 g/mol
Exact Mass380.28
IUPAC Nameethyl acetate;ethyl 3-hydroxypropanoate;hexane
SMILESCCCCCC.CCOC(=O)CCO.CCOC(C)=O.CCOC(C)=O
InChIInChI=1S/C6H14.C5H10O3.2C4H8O2/c1-3-5-6-4-2;1-2-8-5(7)3-4-6;2*1-3-6-4(2)5/h3-6H2,1-2H3;6H,2-4H2,1H3;2*3H2,1-2H3
InChIKeyRGUBTAJIGAYXOA-UHFFFAOYSA-N
XLogP3.66
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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;decakis(ethyl octanoate)
CID 173095947
(ethyl 3-hydroxypropanoate);hexane
CID 173284299
ethyl 3-hydroxypropanoate;heptane
CID 18415145
dichloromethane;ethyl acetate;ethyl 3-hydroxypropanoate
CID 87397368
ethyl acetate;decakis(hexane)
CID 173035239
ethyl acetate;(hexane)
CID 173056685
ethyl 3-hydroxypropanoate
CID 160663371
ethyl acetate;pentadecakis(hexane)
CID 173347874
acetic acid;ethyl 3-hydroxypropanoate
CID 18372917
ethanol;ethyl acetate;hexane;hydrate
CID 161182813
dodecane;ethyl acetate
CID 173033257
ethyl acetate;pentakis(heptane)
CID 173012961

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;ethyl 3-hydroxypropanoate;hexane?
The IUPAC name of ethyl acetate;ethyl 3-hydroxypropanoate;hexane (CID 173066661) is ethyl acetate;ethyl 3-hydroxypropanoate;hexane.
What is the SMILES notation for ethyl acetate;ethyl 3-hydroxypropanoate;hexane?
The canonical SMILES for ethyl acetate;ethyl 3-hydroxypropanoate;hexane is CCCCCC.CCOC(=O)CCO.CCOC(C)=O.CCOC(C)=O.
What is the InChIKey of ethyl acetate;ethyl 3-hydroxypropanoate;hexane?
The InChIKey is RGUBTAJIGAYXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.C5H10O3.2C4H8O2/c1-3-5-6-4-2;1-2-8-5(7)3-4-6;2*1-3-6-4(2)5/h3-6H2,1-2H3;6H,2-4H2,1H3;2*3H2,1-2H3.
What are the key properties of ethyl acetate;ethyl 3-hydroxypropanoate;hexane?
ethyl acetate;ethyl 3-hydroxypropanoate;hexane has a molecular weight of 380.52 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;ethyl 3-hydroxypropanoate;hexane is sourced from PubChem (CID 173066661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).