ethyl 2-(3-hydroxypropyl)octanoate

C13H26O3 — CID 57193425

IUPACethyl 2-(3-hydroxypropyl)octanoate
SMILESCCCCCCC(CCCO)C(=O)OCC
InChIInChI=1S/C13H26O3/c1-3-5-6-7-9-12(10-8-11-14)13(15)16-4-2/h12,14H,3-11H2,1-2H3
InChIKeyARZCPVBIFDZEFN-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.91
Rot. Bonds10

About ethyl 2-(3-hydroxypropyl)octanoate

ethyl 2-(3-hydroxypropyl)octanoate (PubChem CID 57193425) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is ethyl 2-(3-hydroxypropyl)octanoate.

Molecular Properties

Compound Nameethyl 2-(3-hydroxypropyl)octanoate
PubChem CID57193425
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Nameethyl 2-(3-hydroxypropyl)octanoate
SMILESCCCCCCC(CCCO)C(=O)OCC
InChIInChI=1S/C13H26O3/c1-3-5-6-7-9-12(10-8-11-14)13(15)16-4-2/h12,14H,3-11H2,1-2H3
InChIKeyARZCPVBIFDZEFN-UHFFFAOYSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
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 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
hydroxymethyl 2-propyldodecanoate
CID 175526822
ethyl 2-ethyldocosanoate
CID 175304380
propyl 2-propyldecanoate
CID 138561183
diethyl 2-octylbutanedioate
CID 15054026
hexadecyl 2-hexylicosanoate
CID 87088758
2-propylnonanoyl 2-propylnonanoate
CID 54359138
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-hydroxypropyl)octanoate?
The IUPAC name of ethyl 2-(3-hydroxypropyl)octanoate (CID 57193425) is ethyl 2-(3-hydroxypropyl)octanoate.
What is the SMILES notation for ethyl 2-(3-hydroxypropyl)octanoate?
The canonical SMILES for ethyl 2-(3-hydroxypropyl)octanoate is CCCCCCC(CCCO)C(=O)OCC.
What is the InChIKey of ethyl 2-(3-hydroxypropyl)octanoate?
The InChIKey is ARZCPVBIFDZEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-3-5-6-7-9-12(10-8-11-14)13(15)16-4-2/h12,14H,3-11H2,1-2H3.
What are the key properties of ethyl 2-(3-hydroxypropyl)octanoate?
ethyl 2-(3-hydroxypropyl)octanoate has a molecular weight of 230.35 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-hydroxypropyl)octanoate is sourced from PubChem (CID 57193425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).