1-hydroxyethyl 2-ethylhexanoate

C10H20O3 — CID 22112693

IUPAC1-hydroxyethyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC(C)O
InChIInChI=1S/C10H20O3/c1-4-6-7-9(5-2)10(12)13-8(3)11/h8-9,11H,4-7H2,1-3H3
InChIKeyYCPWAGVXTSCDNM-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.08
Rot. Bonds6

About 1-hydroxyethyl 2-ethylhexanoate

1-hydroxyethyl 2-ethylhexanoate (PubChem CID 22112693) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-hydroxyethyl 2-ethylhexanoate.

Molecular Properties

Compound Name1-hydroxyethyl 2-ethylhexanoate
PubChem CID22112693
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name1-hydroxyethyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC(C)O
InChIInChI=1S/C10H20O3/c1-4-6-7-9(5-2)10(12)13-8(3)11/h8-9,11H,4-7H2,1-3H3
InChIKeyYCPWAGVXTSCDNM-UHFFFAOYSA-N
XLogP2.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

pentan-3-yl 2-ethylhexanoate
CID 22213614
1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate
CID 171426062
2,3-bis(2-ethylhexanoyloxy)butanedioic acid
CID 19746940
[(2R)-2-hydroxypropyl] (2R)-2-ethylhexanoate
CID 93482323
[2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate
CID 73416086
1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-ethylhexanoate
CID 125478870
2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
trimethylplumbyl 2-ethylhexanoate
CID 16683317
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
alumane;2-methylpropyl 2-ethylhexanoate
CID 174410098
CID 16684285
CID 16684285

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl 2-ethylhexanoate?
The IUPAC name of 1-hydroxyethyl 2-ethylhexanoate (CID 22112693) is 1-hydroxyethyl 2-ethylhexanoate.
What is the SMILES notation for 1-hydroxyethyl 2-ethylhexanoate?
The canonical SMILES for 1-hydroxyethyl 2-ethylhexanoate is CCCCC(CC)C(=O)OC(C)O.
What is the InChIKey of 1-hydroxyethyl 2-ethylhexanoate?
The InChIKey is YCPWAGVXTSCDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-4-6-7-9(5-2)10(12)13-8(3)11/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 1-hydroxyethyl 2-ethylhexanoate?
1-hydroxyethyl 2-ethylhexanoate has a molecular weight of 188.27 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl 2-ethylhexanoate is sourced from PubChem (CID 22112693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).