ethyl 3-hydroxypropanoate;heptane

C12H26O3 — CID 18415145

IUPACethyl 3-hydroxypropanoate;heptane
SMILESCCCCCCC.CCOC(=O)CCO
InChIInChI=1S/C7H16.C5H10O3/c1-3-5-7-6-4-2;1-2-8-5(7)3-4-6/h3-7H2,1-2H3;6H,2-4H2,1H3
InChIKeySAFDRAGYYJIBSG-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.91
Rot. Bonds7

About ethyl 3-hydroxypropanoate;heptane

ethyl 3-hydroxypropanoate;heptane (PubChem CID 18415145) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is ethyl 3-hydroxypropanoate;heptane.

Molecular Properties

Compound Nameethyl 3-hydroxypropanoate;heptane
PubChem CID18415145
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Nameethyl 3-hydroxypropanoate;heptane
SMILESCCCCCCC.CCOC(=O)CCO
InChIInChI=1S/C7H16.C5H10O3/c1-3-5-7-6-4-2;1-2-8-5(7)3-4-6/h3-7H2,1-2H3;6H,2-4H2,1H3
InChIKeySAFDRAGYYJIBSG-UHFFFAOYSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(ethyl 3-hydroxypropanoate);hexane
CID 173284299
ethyl acetate;ethyl 3-hydroxypropanoate;hexane
CID 173066661
ethyl acetate;ethyl 3-hydroxypropanoate;decakis(ethyl octanoate)
CID 173095947
ethyl 3-hydroxypropanoate
CID 160663371
ethyl octadecanoate;octadecan-1-ol
CID 167711547
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl undecanoate
CID 12327
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
nonyl 3-hydroxypropanoate
CID 139821975
ethyl decanoate;methanol
CID 161391102
sodium;ethyl octadecanoate;hydride
CID 174731148

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxypropanoate;heptane?
The IUPAC name of ethyl 3-hydroxypropanoate;heptane (CID 18415145) is ethyl 3-hydroxypropanoate;heptane.
What is the SMILES notation for ethyl 3-hydroxypropanoate;heptane?
The canonical SMILES for ethyl 3-hydroxypropanoate;heptane is CCCCCCC.CCOC(=O)CCO.
What is the InChIKey of ethyl 3-hydroxypropanoate;heptane?
The InChIKey is SAFDRAGYYJIBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C5H10O3/c1-3-5-7-6-4-2;1-2-8-5(7)3-4-6/h3-7H2,1-2H3;6H,2-4H2,1H3.
What are the key properties of ethyl 3-hydroxypropanoate;heptane?
ethyl 3-hydroxypropanoate;heptane has a molecular weight of 218.34 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxypropanoate;heptane is sourced from PubChem (CID 18415145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).