2-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enenitrile

C12H19NO5 — CID 162834255

IUPAC2-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enenitrile
SMILESCC(C#N)=CCOC1CC(CO)C(O)C(O)C1O
InChIInChI=1S/C12H19NO5/c1-7(5-13)2-3-18-9-4-8(6-14)10(15)12(17)11(9)16/h2,8-12,14-17H,3-4,6H2,1H3
InChIKeyNGPFNHCBFQKUCE-UHFFFAOYSA-N
MW257.29 g/mol
LogP-1.06
Rot. Bonds4

About 2-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enenitrile

2-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enenitrile (PubChem CID 162834255) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enenitrile.

Molecular Properties

Compound Name2-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enenitrile
PubChem CID162834255
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name2-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enenitrile
SMILESCC(C#N)=CCOC1CC(CO)C(O)C(O)C1O
InChIInChI=1S/C12H19NO5/c1-7(5-13)2-3-18-9-4-8(6-14)10(15)12(17)11(9)16/h2,8-12,14-17H,3-4,6H2,1H3
InChIKeyNGPFNHCBFQKUCE-UHFFFAOYSA-N
XLogP-1.06
TPSA113.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxymethyl)-6-methoxycyclohexane-1,2,3-triol;methane
CID 159534501
(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-octoxycyclohexane-1,2,3-triol
CID 10469479
4-(hydroxymethyl)-6-[(2,3,4-trihydroxy-5-propan-2-ylcyclohexyl)methoxy]cyclohexane-1,2,3-triol
CID 161359179
(1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 163477548
methyl (E,2S)-2-hydroxy-2-(methylcarbamoyl)-6-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhex-4-enoate
CID 155120609
(1S,2S,3S,5R)-3-(hydroxymethyl)-5-phenylmethoxycyclopentane-1,2-diol
CID 125479341
(1S,3R,4R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 176819979
(1S,2S,3S,4S,5R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 11332802
methyl (E,3R)-7-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]oxy-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate
CID 162697119
(1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
CID 159801457
(2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
CID 89082502
(1S,2S,3R,4R)-4-(hydroxymethyl)cyclopentane-1,2,3-triol
CID 10920662

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enenitrile?
The IUPAC name of 2-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enenitrile (CID 162834255) is 2-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enenitrile.
What is the SMILES notation for 2-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enenitrile?
The canonical SMILES for 2-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enenitrile is CC(C#N)=CCOC1CC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enenitrile?
The InChIKey is NGPFNHCBFQKUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-7(5-13)2-3-18-9-4-8(6-14)10(15)12(17)11(9)16/h2,8-12,14-17H,3-4,6H2,1H3.
What are the key properties of 2-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enenitrile?
2-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enenitrile has a molecular weight of 257.29 g/mol, XLogP of -1.06, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enenitrile is sourced from PubChem (CID 162834255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).