ethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate

C12H22O3 — CID 58666215

IUPACethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate
SMILESC=C(C)C(CCCC)[C@@H](O)C(=O)OCC
InChIInChI=1S/C12H22O3/c1-5-7-8-10(9(3)4)11(13)12(14)15-6-2/h10-11,13H,3,5-8H2,1-2,4H3/t10?,11-/m1/s1
InChIKeyPPIYLURRQOIISX-RRKGBCIJSA-N
MW214.30 g/mol
LogP2.29
Rot. Bonds7

About ethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate

ethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate (PubChem CID 58666215) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate.

Molecular Properties

Compound Nameethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate
PubChem CID58666215
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate
SMILESC=C(C)C(CCCC)[C@@H](O)C(=O)OCC
InChIInChI=1S/C12H22O3/c1-5-7-8-10(9(3)4)11(13)12(14)15-6-2/h10-11,13H,3,5-8H2,1-2,4H3/t10?,11-/m1/s1
InChIKeyPPIYLURRQOIISX-RRKGBCIJSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate
CID 57333842
ethyl 2-(5,5-diethoxy-2-methylpent-1-en-3-yl)-6-methylhept-6-enoate
CID 85354286
ethyl 2-ethyl-3-hydroxy-4-methylpent-4-enoate
CID 66038588
ethyl (2R,3S)-3-ethyl-2-hydroxy-4-oxopentanoate
CID 171755854
ethyl (2S)-2-hydroxy-3-methylbut-3-enoate
CID 129371875
ethyl 3-(2,2-diethoxyethyl)-2-(2-hydroxyethyl)-4-methylpent-4-enoate
CID 10494586
ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
bis(2-methylprop-2-enoic acid);pentane-1,1-diol
CID 87132551
ethyl (2R,3S)-2,3-dimethylheptanoate
CID 12933610
ethyl acetate;(hexane)
CID 173056685

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate?
The IUPAC name of ethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate (CID 58666215) is ethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate.
What is the SMILES notation for ethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate?
The canonical SMILES for ethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate is C=C(C)C(CCCC)[C@@H](O)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate?
The InChIKey is PPIYLURRQOIISX-RRKGBCIJSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-7-8-10(9(3)4)11(13)12(14)15-6-2/h10-11,13H,3,5-8H2,1-2,4H3/t10?,11-/m1/s1.
What are the key properties of ethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate?
ethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate has a molecular weight of 214.30 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate is sourced from PubChem (CID 58666215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).