(ethyl 3-hydroxypropanoate);hexane

C156H314O90 — CID 173284299

IUPAC(ethyl 3-hydroxypropanoate);hexane
SMILESCCCCCC.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO
InChIInChI=1S/C6H14.30C5H10O3/c1-3-5-6-4-2;30*1-2-8-5(7)3-4-6/h3-6H2,1-2H3;30*6H,2-4H2,1H3
InChIKeyXDBZPBWMITWAEF-UHFFFAOYSA-N
MW3630.14 g/mol
LogP0.54
Rot. Bonds93

About (ethyl 3-hydroxypropanoate);hexane

(ethyl 3-hydroxypropanoate);hexane (PubChem CID 173284299) has the molecular formula C156H314O90 and a molecular weight of 3630.14 g/mol. Its IUPAC name is (ethyl 3-hydroxypropanoate);hexane.

Molecular Properties

Compound Name(ethyl 3-hydroxypropanoate);hexane
PubChem CID173284299
Molecular FormulaC156H314O90
Molecular Weight3630.14 g/mol
Exact Mass3628.00
IUPAC Name(ethyl 3-hydroxypropanoate);hexane
SMILESCCCCCC.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO
InChIInChI=1S/C6H14.30C5H10O3/c1-3-5-6-4-2;30*1-2-8-5(7)3-4-6/h3-6H2,1-2H3;30*6H,2-4H2,1H3
InChIKeyXDBZPBWMITWAEF-UHFFFAOYSA-N
XLogP0.54
TPSA1395.90 Ų
H-Bond Donors30
H-Bond Acceptors90
Rotatable Bonds93
Heavy Atoms246
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003630.14
LogP ≤ 50.54
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1090

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 3-hydroxypropanoate;heptane
CID 18415145
ethyl acetate;ethyl 3-hydroxypropanoate;hexane
CID 173066661
ethyl 3-hydroxypropanoate
CID 160663371
ethyl acetate;ethyl 3-hydroxypropanoate;decakis(ethyl octanoate)
CID 173095947
ethyl octadecanoate;octadecan-1-ol
CID 167711547
ethyl 3-hydroxypropanoate;propyl 3-hydroxypropanoate
CID 161440324
ethyl hexanoate;tungsten
CID 175314088
ethyl hexanoate;mercury
CID 174624991
acetic acid;ethyl 3-hydroxypropanoate
CID 18372917
ethyl tetradecanoate
CID 89052756
ethyl hexanoate;titanium
CID 87406037
CID 87572227
CID 87572227

Frequently Asked Questions

What is the IUPAC name of (ethyl 3-hydroxypropanoate);hexane?
The IUPAC name of (ethyl 3-hydroxypropanoate);hexane (CID 173284299) is (ethyl 3-hydroxypropanoate);hexane.
What is the SMILES notation for (ethyl 3-hydroxypropanoate);hexane?
The canonical SMILES for (ethyl 3-hydroxypropanoate);hexane is CCCCCC.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.CCOC(=O)CCO.
What is the InChIKey of (ethyl 3-hydroxypropanoate);hexane?
The InChIKey is XDBZPBWMITWAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.30C5H10O3/c1-3-5-6-4-2;30*1-2-8-5(7)3-4-6/h3-6H2,1-2H3;30*6H,2-4H2,1H3.
What are the key properties of (ethyl 3-hydroxypropanoate);hexane?
(ethyl 3-hydroxypropanoate);hexane has a molecular weight of 3630.14 g/mol, XLogP of 0.54, 93 rotatable bonds, 30 hydrogen bond donors, and 90 hydrogen bond acceptors.
Where does this data come from?
All data for (ethyl 3-hydroxypropanoate);hexane is sourced from PubChem (CID 173284299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).