(2-hydroxyacetyl) 2-(cyanomethylidene)hexanoate

C10H13NO4 — CID 87122947

IUPAC(2-hydroxyacetyl) 2-(cyanomethylidene)hexanoate
SMILESCCCCC(=CC#N)C(=O)OC(=O)CO
InChIInChI=1S/C10H13NO4/c1-2-3-4-8(5-6-11)10(14)15-9(13)7-12/h5,12H,2-4,7H2,1H3
InChIKeyFNEVOGDQHSYVRN-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.69
Rot. Bonds5

About (2-hydroxyacetyl) 2-(cyanomethylidene)hexanoate

(2-hydroxyacetyl) 2-(cyanomethylidene)hexanoate (PubChem CID 87122947) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (2-hydroxyacetyl) 2-(cyanomethylidene)hexanoate.

Molecular Properties

Compound Name(2-hydroxyacetyl) 2-(cyanomethylidene)hexanoate
PubChem CID87122947
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(2-hydroxyacetyl) 2-(cyanomethylidene)hexanoate
SMILESCCCCC(=CC#N)C(=O)OC(=O)CO
InChIInChI=1S/C10H13NO4/c1-2-3-4-8(5-6-11)10(14)15-9(13)7-12/h5,12H,2-4,7H2,1H3
InChIKeyFNEVOGDQHSYVRN-UHFFFAOYSA-N
XLogP0.69
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(hydroxymethyl)hept-2-enenitrile
CID 10844449
potassium (2-hydroxyacetyl) dodecanoate
CID 21428552
(2-hydroxyacetyl) octanoate;titanium
CID 88697919
(3-cyano-2-methylprop-2-enyl) dodecanoate
CID 71322626
(2-hydroxyacetyl)oxymethyl pentanoate
CID 59942583
hydrazine;methyl pentanoate
CID 88709772
dipentanoyl hexanedioate
CID 174373362
N-(cyanomethyl)pentanamide;hydrochloride
CID 141008965
oxalonitrile;pentanoic acid
CID 160836976
methyl (Z)-2-butylhept-2-enoate
CID 11550182
2-methylprop-2-enoyl pentanoate;zinc
CID 174879847
but-2-enoyl pentanoate
CID 57274282

Frequently Asked Questions

What is the IUPAC name of (2-hydroxyacetyl) 2-(cyanomethylidene)hexanoate?
The IUPAC name of (2-hydroxyacetyl) 2-(cyanomethylidene)hexanoate (CID 87122947) is (2-hydroxyacetyl) 2-(cyanomethylidene)hexanoate.
What is the SMILES notation for (2-hydroxyacetyl) 2-(cyanomethylidene)hexanoate?
The canonical SMILES for (2-hydroxyacetyl) 2-(cyanomethylidene)hexanoate is CCCCC(=CC#N)C(=O)OC(=O)CO.
What is the InChIKey of (2-hydroxyacetyl) 2-(cyanomethylidene)hexanoate?
The InChIKey is FNEVOGDQHSYVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-2-3-4-8(5-6-11)10(14)15-9(13)7-12/h5,12H,2-4,7H2,1H3.
What are the key properties of (2-hydroxyacetyl) 2-(cyanomethylidene)hexanoate?
(2-hydroxyacetyl) 2-(cyanomethylidene)hexanoate has a molecular weight of 211.22 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyacetyl) 2-(cyanomethylidene)hexanoate is sourced from PubChem (CID 87122947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).