(4R)-4-ethoxy-5,6-dihydroxyhex-2-enenitrile

C8H13NO3 — CID 173475986

IUPAC(4R)-4-ethoxy-5,6-dihydroxyhex-2-enenitrile
SMILESCCO[C@H](C=CC#N)C(O)CO
InChIInChI=1S/C8H13NO3/c1-2-12-8(4-3-5-9)7(11)6-10/h3-4,7-8,10-11H,2,6H2,1H3/t7?,8-/m1/s1
InChIKeyCZSUFTMOZWJVGD-BRFYHDHCSA-N
MW171.20 g/mol
LogP-0.18
Rot. Bonds5

About (4R)-4-ethoxy-5,6-dihydroxyhex-2-enenitrile

(4R)-4-ethoxy-5,6-dihydroxyhex-2-enenitrile (PubChem CID 173475986) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (4R)-4-ethoxy-5,6-dihydroxyhex-2-enenitrile.

Molecular Properties

Compound Name(4R)-4-ethoxy-5,6-dihydroxyhex-2-enenitrile
PubChem CID173475986
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(4R)-4-ethoxy-5,6-dihydroxyhex-2-enenitrile
SMILESCCO[C@H](C=CC#N)C(O)CO
InChIInChI=1S/C8H13NO3/c1-2-12-8(4-3-5-9)7(11)6-10/h3-4,7-8,10-11H,2,6H2,1H3/t7?,8-/m1/s1
InChIKeyCZSUFTMOZWJVGD-BRFYHDHCSA-N
XLogP-0.18
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-bromo-3-ethoxypent-4-ene-1,2-diol
CID 173475988
(E,3R)-3-ethoxy-5-fluoropent-4-ene-1,2-diol
CID 88980133
(3R)-3-ethoxy-5-fluoropent-4-ene-1,2-diol
CID 173475976
(E,4R)-4-ethoxy-5,6-dihydroxyhex-2-enal
CID 88980070
4-hydroxyoct-2-enenitrile
CID 71329578
4-hydroxydec-2-enenitrile
CID 73187760
(1R,2S)-1-ethoxybutane-1,2,3,4-tetrol
CID 89316162
3-ethoxy-4-methylpentane-1,2-diol
CID 23384895
(3R)-3-ethoxy-4,5-dihydroxypentanal
CID 88980061
(2S)-3-ethoxy-3-(2-hydroxyethoxy)propane-1,2-diol
CID 89386326
(2R,3S,4E,6R)-3,6-bis(methoxymethoxy)nona-4,8-diene-1,2-diol
CID 25260374
(2R,3R,4S,5R)-6-ethoxy-6-ethylsulfanylhexane-1,2,3,4,5-pentol
CID 154036897

Frequently Asked Questions

What is the IUPAC name of (4R)-4-ethoxy-5,6-dihydroxyhex-2-enenitrile?
The IUPAC name of (4R)-4-ethoxy-5,6-dihydroxyhex-2-enenitrile (CID 173475986) is (4R)-4-ethoxy-5,6-dihydroxyhex-2-enenitrile.
What is the SMILES notation for (4R)-4-ethoxy-5,6-dihydroxyhex-2-enenitrile?
The canonical SMILES for (4R)-4-ethoxy-5,6-dihydroxyhex-2-enenitrile is CCO[C@H](C=CC#N)C(O)CO.
What is the InChIKey of (4R)-4-ethoxy-5,6-dihydroxyhex-2-enenitrile?
The InChIKey is CZSUFTMOZWJVGD-BRFYHDHCSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-12-8(4-3-5-9)7(11)6-10/h3-4,7-8,10-11H,2,6H2,1H3/t7?,8-/m1/s1.
What are the key properties of (4R)-4-ethoxy-5,6-dihydroxyhex-2-enenitrile?
(4R)-4-ethoxy-5,6-dihydroxyhex-2-enenitrile has a molecular weight of 171.20 g/mol, XLogP of -0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-ethoxy-5,6-dihydroxyhex-2-enenitrile is sourced from PubChem (CID 173475986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).