ethyl 6-(1-hydroxypropan-2-yloxy)hexanoate

C11H22O4 — CID 171722005

IUPACethyl 6-(1-hydroxypropan-2-yloxy)hexanoate
SMILESCCOC(=O)CCCCCOC(C)CO
InChIInChI=1S/C11H22O4/c1-3-14-11(13)7-5-4-6-8-15-10(2)9-12/h10,12H,3-9H2,1-2H3
InChIKeyUSHSRKJQHRULHW-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.51
Rot. Bonds9

About ethyl 6-(1-hydroxypropan-2-yloxy)hexanoate

ethyl 6-(1-hydroxypropan-2-yloxy)hexanoate (PubChem CID 171722005) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is ethyl 6-(1-hydroxypropan-2-yloxy)hexanoate.

Molecular Properties

Compound Nameethyl 6-(1-hydroxypropan-2-yloxy)hexanoate
PubChem CID171722005
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Nameethyl 6-(1-hydroxypropan-2-yloxy)hexanoate
SMILESCCOC(=O)CCCCCOC(C)CO
InChIInChI=1S/C11H22O4/c1-3-14-11(13)7-5-4-6-8-15-10(2)9-12/h10,12H,3-9H2,1-2H3
InChIKeyUSHSRKJQHRULHW-UHFFFAOYSA-N
XLogP1.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[1-(methylamino)propan-2-yloxy]hexanoate
CID 106939510
ethyl 8-(2-butan-2-yloxyethoxy)octanoate
CID 58764416
ethyl 9-[2-[2-[2-[2-[2-(2-butan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]nonanoate
CID 58764423
diethyl icosanedioate
CID 5058538
ethyl 4-propan-2-yloxybutanoate
CID 59323565
2-tetradecoxypropyl tetradecanoate
CID 170841381
diethyl hexanedioate
CID 160747628
ethyl 5-(2-methylpropanoyloxy)pentanoate
CID 156656720
(12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate
CID 135019487
ethyl 6-aminooxyhexanoate
CID 10559164
ethyl 6-(2-butan-2-yloxyethylperoxy)-6-oxohexanoate
CID 175115235
sodium;diethyl decanedioate;hydride
CID 173076435

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1-hydroxypropan-2-yloxy)hexanoate?
The IUPAC name of ethyl 6-(1-hydroxypropan-2-yloxy)hexanoate (CID 171722005) is ethyl 6-(1-hydroxypropan-2-yloxy)hexanoate.
What is the SMILES notation for ethyl 6-(1-hydroxypropan-2-yloxy)hexanoate?
The canonical SMILES for ethyl 6-(1-hydroxypropan-2-yloxy)hexanoate is CCOC(=O)CCCCCOC(C)CO.
What is the InChIKey of ethyl 6-(1-hydroxypropan-2-yloxy)hexanoate?
The InChIKey is USHSRKJQHRULHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-3-14-11(13)7-5-4-6-8-15-10(2)9-12/h10,12H,3-9H2,1-2H3.
What are the key properties of ethyl 6-(1-hydroxypropan-2-yloxy)hexanoate?
ethyl 6-(1-hydroxypropan-2-yloxy)hexanoate has a molecular weight of 218.29 g/mol, XLogP of 1.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1-hydroxypropan-2-yloxy)hexanoate is sourced from PubChem (CID 171722005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).